Name: Xenopus orexin A
Rating: 5 (10 reviews)

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HIT ID:HIT218849119
Cas No:254757-77-2
常用名:Xenopus orexin A
IUPAC:(3S)-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(1R,4S,7S,10S,13S,16R,21R,24S,31R)-7-(4-aminobutyl)-31-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-13-(3-carbamimidamidopropyl)-10-(2-carbamoylethyl)-4-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-3,6,9,12,15,23,26,32-octaoxo-18,19,28,29-tetrathia-2,5,8,11,14,22,25,33-octaazabicyclo[14.10.7]tritriacontan-21-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S,2R)-1-[({[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(1R,4S,7S,10S,13S,16R,21R,24S,31R)-7-(4-aminobutyl)-31-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-13-(3-carbamimidamidopropyl)-10-(2-carbamoylethyl)-4-[(1R)-1-hydroxyethyl]-24-(hydroxymethyl)-3,6,9,12,15,23,26,32-octaoxo-18,19,28,29-tetrathia-2,5,8,11,14,22,25,33-octaazabicyclo[14.10.7]tritriacontan-21-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S,2R)-1-[({[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
InChI key:FKRWSCNAORMVNF-QPNLDQLKSA-N

分子式:C139H230N46O42S4
分子量:3345.89
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)N)C(=O)N1)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
SMILES:[H][C@@]12CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)N)C(=O)N1)NC(=O)[C@@]([H])(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O

Xenopus orexin A是一种神经肽，已被鉴定为孤儿G蛋白偶联受体的内源配体，是OX1R的有效激动剂。

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