Name: Renin substrate 1
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT219469587
Cas No:791068-69-4
常用名:Renin substrate 1
IUPAC:(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-({2-[(5-sulfonaphthalen-1-yl)amino]ethyl}carbamoyl)butanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxybutanamido]-6-[(4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}phenyl)formamido]hexanamido]-5-carbamimidamidopentanoic acid
IUPAC:(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-({2-[(5-sulfonaphthalen-1-yl)amino]ethyl}carbamoyl)butanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-3-methylbutanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxybutanamido]-6-[(4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}phenyl)formamido]hexanamido]-5-carbamimidamidopentanoic acid
InChI key:OXWQVBKLGGDRTN-CHHGKBFYSA-N

分子式:C109H156N32O21S
分子量:2282.71
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

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