HIT218661435 - (2S)-2-[(2S)-2-{[(2S)-1-(2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]propanamido]-5-carbamimidamidopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-phenylpropanamido]-5-carbamimidamidopentanamido]acetyl}pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanoic acid, Catestatin (human)

(2S)-2-[(2S)-2-{[(2S)-1-(2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]propanamido]-5-carbamimidamidopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-phenylpropanamido]-5-carbamimidamidopentanamido]acetyl}pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanoic acid, Catestatin (human)

sdf文件结构编辑类似物检索

HIT ID: HIT218661435

Cas No: 197151-46-5

分子式: C104H164N32O27S

分子量: 2326.71

常用名: (2S)-2-[(2S)-2-{[(2S)-1-(2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]propanamido]-5-carbamimidamidopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-phenylpropanamido]-5-carbamimidamidopentanamido]acetyl}pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanoic acid, Catestatin (human)

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (2S)-2-[(2S)-2-{[(2S)-1-(2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]propanamido]-5-carbamimidamidopentanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-phenylpropanamido]-5-carbamimidamidopentanamido]acetyl}pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-4-methylpentanoic acid

SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI key: VNFWSNGCDNCFNT-HVZFAYPJSA-N