DB21, Galectin-1 Antagonist
HIT217584817
sdf文件结构编辑类似物检索
HIT ID: HIT217584817
Cas No: T82605
分子式: C83H136N18O19
分子量: 1690.108
常用名: DB21, Galectin-1 Antagonist
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[3-(10-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]pentanamido]hexanamido]-4-methylpentanamido]ethyl}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)propanamido]-3-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-carbamoylpropanamido]propanoic acid
IUPAC: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[3-(10-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]pentanamido]hexanamido]-4-methylpentanamido]ethyl}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)propanamido]-3-methylpentanamido]-3-methylpentanamido]-3-methylbutanamido]hexanamido]-4-methylpentanamido]-3-carbamoylpropanamido]propanoic acid
SMILES: CCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1cccc2c3cccc(CCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(O)=O)c3oc12
SMILES: CCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1cccc2c3cccc(CCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(O)=O)c3oc12
InChI key: UHQNWDPLPFFABA-HUHHEAQQSA-N
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