PACAP (1-27), human, ovine, rat acetate
HIT212661579
sdf文件结构编辑类似物检索
HIT ID: HIT212661579
Cas No: TP1070L
分子式: C144H228N40O41S
分子量: 3207.71
常用名: PACAP (1-27), human, ovine, rat acetate
常用名: PACAP (1-27), human, ovine, rat acetate
氢键受体数 (HBA): 50
氢键供体数 (HBD): 48
LogP: -16.35952
IUPAC: (3S)-3-[({[(1R,2S)-1-{[(1S)-1-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-3-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]propanoic acid; acetic acid
IUPAC: (3S)-3-[({[(1R,2S)-1-{[(1S)-1-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-3-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]propanoic acid; acetic acid
SMILES: CC(O)=O.[H][C@](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
SMILES: CC(O)=O.[H][C@](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChI key: VATFJOWLAIDHMZ-AZXQFOANSA-N
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