Name: PKItide
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584930
Cas No:
常用名:PKItide
IUPAC:(3S)-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]propanamido]acetamido}-5-carbamimidamidopentanamido]-3-hydroxybutanamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]propanamido]acetamido}-5-carbamimidamidopentanamido]-3-hydroxybutanamido]acetamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
InChI key:HXPQOINZWQQAME-RCRMGKKBSA-N

分子式:C85H149N31O24
分子量:1989.32
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)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](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
SMILES:CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)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](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O

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