HIT ID: HIT218850500
Cas No:
分子式: C58H85N19O14S
分子量: 1304.5
常用名: BDC2.5 mimotope
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carboxyethyl]carbamoyl}propanoic acid
IUPAC: (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carboxyethyl]carbamoyl}propanoic acid
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(O)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(O)=O
InChI key: WPVQLAUYKNVPOA-DLLRNVQVSA-N
