1.0 2020-03-10 16:59:12 UTC 2020-04-22 18:55:17 UTC BMDB0095978 BMDB95978 Dynorphin B Prodynorphin 228-240 Rimorphin Tyr-gly-gly-phe-leu-arg-arg-GLN-phe-lys-val-val-THR (2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-[(2-{[(2S)-2-{[(2R)-2-[(2-{[(2R)-2-{[(2R)-2-({2-[(2-{[(2R)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-hydroxybutanoate Dynorphin b C74H115N21O17 1570.8354 1569.877981359 (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid 85006-82-2 CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 AGTSSZRZBSNTGQ-QHDWWRMQSA-N belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Organic compounds Organic Polymers Polypeptides Polypeptides 1-hydroxy-2-unsubstituted benzenoids Alpha amino acid amides Amino acids Amphetamines and derivatives Aralkylamines Beta hydroxy acids and derivatives Carbonyl compounds Carboximidamides Carboxylic acids Glutamine and derivatives Guanidines Hydrocarbon derivatives Leucine and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Peptides Phenylalanine and derivatives Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Secondary carboxylic acid amides Tyrosine and derivatives Valine and derivatives 1-hydroxy-2-unsubstituted benzenoid Alcohol Alpha peptide Alpha-amino acid amide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid Carboxylic acid derivative Fatty acyl Fatty amide Glutamine or derivatives Guanidine Hydrocarbon derivative Hydroxy acid Leucine or derivatives Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid N-substituted-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenylalanine or derivatives Polypeptide Primary aliphatic amine Primary amine Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary carboxylic acid amide Tyrosine or derivatives Valine or derivatives Aromatic homomonocyclic compounds logp -1.29 ALOGPS logs -5.08 ALOGPS logp -7.6 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic 11.16 ChemAxon iupac (2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido}-5-[(diaminomethylidene)amino]pentanamido]-4-carbamoylbutanamido]-3-phenylpropanamido}hexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid ChemAxon average_mass 1570.8354 ChemAxon mono_mass 1569.877981359 ChemAxon smiles CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O ChemAxon formula C74H115N21O17 ChemAxon inchi InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 ChemAxon inchikey AGTSSZRZBSNTGQ-QHDWWRMQSA-N ChemAxon polar_surface_area 650.89 ChemAxon refractivity 408.73 ChemAxon polarizability 167.61 ChemAxon rotatable_bond_count 51 ChemAxon acceptor_count 25 ChemAxon donor_count 22 ChemAxon physiological_charge 3 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 321487 Specdb::MsMs 321488 Specdb::MsMs 321489 Specdb::MsMs 369130 Specdb::MsMs 369131 Specdb::MsMs 369132 Specdb::MsMs 2803159 Specdb::MsMs 2803160 Specdb::MsMs 2803161 Specdb::MsMs 2879594 Specdb::MsMs 2879595 Specdb::MsMs 2879596 Specdb::NmrOneD 98218 Specdb::NmrOneD 98219 Specdb::NmrOneD 98220 Specdb::NmrOneD 98221 Specdb::NmrOneD 98222 Specdb::NmrOneD 98223 Specdb::NmrOneD 98224 Specdb::NmrOneD 98225 Specdb::NmrOneD 98226 Specdb::NmrOneD 98227 Specdb::NmrOneD 98228 Specdb::NmrOneD 98229 Specdb::NmrOneD 98230 Specdb::NmrOneD 98231 Specdb::NmrOneD 98232 Specdb::NmrOneD 98233 Specdb::NmrOneD 98234 Specdb::NmrOneD 98235 Specdb::NmrOneD 98236 Specdb::NmrOneD 98237 53481558 FDB029218 35032554 Dynorphin B