Caffeic acid-pYEEIE
HIT218852056
sdf文件结构编辑类似物检索
HIT ID: HIT218852056
Cas No: 507471-72-9
分子式: C39H50N5O19P
分子量: 923.819
常用名: Caffeic acid-pYEEIE
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-[3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid
IUPAC: (2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-[3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
InChI key: OLKLXQPYJYPETQ-MHHBLTBDSA-N
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