Mrv1652303102016472D 86 90 0 0 1 0 999 V2000 19.8447 -11.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9447 -11.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7038 -12.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2854 -12.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5262 -12.0098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8670 -12.5058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1078 -12.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0855 -11.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4486 -12.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6893 -12.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0301 -12.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2709 -12.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1300 -13.6710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8893 -13.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9892 -14.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7484 -15.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8484 -15.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1891 -16.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2891 -17.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4299 -16.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3300 -15.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4708 -14.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5708 -14.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1349 -15.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9116 -15.4819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0672 -15.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9601 -14.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1127 -16.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 -16.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6891 -16.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7482 -17.6294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1522 -18.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3527 -18.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7182 -18.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -18.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2239 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 -16.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1308 -15.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9541 -15.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4123 -16.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -17.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5758 -17.8398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7996 -18.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5991 -18.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2237 -19.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4242 -19.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8484 -19.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 -20.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2576 -20.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6668 -20.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0319 -19.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4475 -20.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2470 -20.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8228 -19.6313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4707 -21.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8949 -21.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2703 -21.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8461 -20.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6457 -20.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2215 -20.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8694 -21.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4263 -11.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6670 -10.8679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0855 -10.6948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9855 -9.8759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2263 -9.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5671 -10.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8079 -9.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1487 -10.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3895 -9.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7302 -10.3952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2895 -9.0803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6448 -9.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4039 -9.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5448 -8.5609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8235 -8.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9816 -7.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8005 -7.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1486 -7.9987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9583 -8.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5000 -7.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2264 -8.9370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6847 -9.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9527 -10.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7624 -10.4975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4110 -10.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 62 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 1 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 42 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 41 2 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 52 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 51 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 6 0 0 0 65 73 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 79 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 6 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 M END > BMDB0095980 > bmdb > CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CCC(O)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O > InChI=1S/C55H77N17O14/c1-29(2)19-38(49(81)67-37(9-5-17-61-55(58)59)54(86)72-18-6-10-43(72)53(85)63-25-44(57)75)66-45(76)26-64-48(80)39(20-30-11-13-33(74)14-12-30)69-52(84)42(27-73)71-50(82)40(21-31-23-62-36-8-4-3-7-34(31)36)70-51(83)41(22-32-24-60-28-65-32)68-47(79)35(56)15-16-46(77)78/h3-4,7-8,11-14,23-24,28-29,35,37-43,62,73-74H,5-6,9-10,15-22,25-27,56H2,1-2H3,(H2,57,75)(H,60,65)(H,63,85)(H,64,80)(H,66,76)(H,67,81)(H,68,79)(H,69,84)(H,70,83)(H,71,82)(H,77,78)(H4,58,59,61)/t35?,37-,38+,39+,40+,41?,42+,43-/m1/s1 > KTVPQHFLYINKPT-BWHZHEQWSA-N > C55H77N17O14 > 1200.3054 > 1199.583590257 > 19 > 163 > 123.01680388148829 > 0 > 18 > 0 > 0 > 4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]butanoic acid > -1.56 > -7.621139140459381 > -4.52 > 1 > 5 > 2 > 9.518803880765219 > 3.5120570911225446 > 11.553664367444144 > 506.34999999999985 > 315.99800000000016 > 34 > 0 > 3.58e-02 g/l > 4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)carbamoyl]butanoic acid > 0 > BMDB0095980 > Gonadotropin releasing hormone $$$$