1.0 2020-03-10 16:59:07 UTC 2020-04-22 18:55:16 UTC BMDB0095974 BMDB95974 Dynorphin A 9-17 Arg-pro-lys-leu-lys-TRP-asp-asn-GLN Dynorphin a (9-17) (2S)-2-{[(2R)-2-{[(2R)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2R)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate C53H85N17O14 1184.3475 1183.646190513 (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=N)C(=O)N[C@@H](CCC(O)=N)C(O)=O InChI=1S/C53H85N17O14/c1-28(2)23-36(66-45(76)34(15-6-8-20-55)64-50(81)40-16-10-22-70(40)51(82)31(56)12-9-21-61-53(59)60)46(77)63-33(14-5-7-19-54)44(75)67-37(24-29-27-62-32-13-4-3-11-30(29)32)47(78)69-39(26-43(73)74)49(80)68-38(25-42(58)72)48(79)65-35(52(83)84)17-18-41(57)71/h3-4,11,13,27-28,31,33-40,62H,5-10,12,14-26,54-56H2,1-2H3,(H2,57,71)(H2,58,72)(H,63,77)(H,64,81)(H,65,79)(H,66,76)(H,67,75)(H,68,80)(H,69,78)(H,73,74)(H,83,84)(H4,59,60,61)/t31-,33-,34+,35-,36+,37-,38+,39+,40-/m0/s1 RBCKMCPFHXXHJN-CELVLHDCSA-N belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Oxosteroids 17-oxosteroids 3-oxosteroids Cyclic ketones Hydrocarbon derivatives Organic oxides 17-oxosteroid 3-oxosteroid 4-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Aliphatic homopolycyclic compounds logp -2.03 ALOGPS logs -4.59 ALOGPS logp -12 ChemAxon pka_strongest_acidic 3.03 ChemAxon pka_strongest_basic 12.04 ChemAxon iupac (2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanamido]-4-methylpentanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-(C-hydroxycarbonimidoyl)propanamido]-4-(C-hydroxycarbonimidoyl)butanoic acid ChemAxon average_mass 1184.3475 ChemAxon mono_mass 1183.646190513 ChemAxon smiles CC(C)C[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CC(O)=N)C(=O)N[C@@H](CCC(O)=N)C(O)=O ChemAxon formula C53H85N17O14 ChemAxon inchi InChI=1S/C53H85N17O14/c1-28(2)23-36(66-45(76)34(15-6-8-20-55)64-50(81)40-16-10-22-70(40)51(82)31(56)12-9-21-61-53(59)60)46(77)63-33(14-5-7-19-54)44(75)67-37(24-29-27-62-32-13-4-3-11-30(29)32)47(78)69-39(26-43(73)74)49(80)68-38(25-42(58)72)48(79)65-35(52(83)84)17-18-41(57)71/h3-4,11,13,27-28,31,33-40,62H,5-10,12,14-26,54-56H2,1-2H3,(H2,57,71)(H2,58,72)(H,63,77)(H,64,81)(H,65,79)(H,66,76)(H,67,75)(H,68,80)(H,69,78)(H,73,74)(H,83,84)(H4,59,60,61)/t31-,33-,34+,35-,36+,37-,38+,39+,40-/m0/s1 ChemAxon inchikey RBCKMCPFHXXHJN-CELVLHDCSA-N ChemAxon polar_surface_area 542.52 ChemAxon refractivity 332.37 ChemAxon polarizability 123.83 ChemAxon rotatable_bond_count 39 ChemAxon acceptor_count 22 ChemAxon donor_count 20 ChemAxon physiological_charge 2 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 294292 Specdb::MsMs 294293 Specdb::MsMs 294294 Specdb::MsMs 334966 Specdb::MsMs 334967 Specdb::MsMs 334968 Specdb::MsMs 2262019 Specdb::MsMs 2262020 Specdb::MsMs 2262021 Specdb::MsMs 3079671 Specdb::MsMs 3079672 Specdb::MsMs 3079673 Specdb::NmrOneD 98138 Specdb::NmrOneD 98139 Specdb::NmrOneD 98140 Specdb::NmrOneD 98141 Specdb::NmrOneD 98142 Specdb::NmrOneD 98143 Specdb::NmrOneD 98144 Specdb::NmrOneD 98145 Specdb::NmrOneD 98146 Specdb::NmrOneD 98147 Specdb::NmrOneD 98148 Specdb::NmrOneD 98149 Specdb::NmrOneD 98150 Specdb::NmrOneD 98151 Specdb::NmrOneD 98152 Specdb::NmrOneD 98153 Specdb::NmrOneD 98154 Specdb::NmrOneD 98155 Specdb::NmrOneD 98156 Specdb::NmrOneD 98157 53481553 FDB029214 30776661