HIT218697916 - (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid, Katacalcin, 抗钙素

(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid, Katacalcin, 抗钙素

sdf文件结构编辑类似物检索

HIT ID: HIT218697916

Cas No: 85916-47-8

分子式: C97H154N34O36S2

分子量: 2436.62

常用名: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid, Katacalcin, 抗钙素

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(2S)-5-carbamimidamido-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-3-carbamoyl-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}propyl]carbamoyl}pyrrolidin-1-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid

SMILES: CSCC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(O)=O

InChI key: UYPZXUIXSSDJPM-CGVKNGJKSA-N