Name: Cytochrome P450 2C9
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212711691
Cas No:329978-01-0
常用名:Cytochrome P450 2C9
IUPAC:iron(3+) (2-amino-2-carboxyethyl)sulfanide 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide hydrate
IUPAC:iron(3+) (2-amino-2-carboxyethyl)sulfanide 4,20-bis(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene-21,23-diide hydrate
InChI key:JXTUVEVPOSTTCZ-UHEVNVKKSA-K

分子式:C37H40FeN5O7S
分子量:754.66
氢键供体数 (HBD):2
氢键受体数 (HBA):8
LogP:6.778797
SMILES:O.[Fe+3].NC(C[S-])C(O)=O.Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O
SMILES:O.[Fe+3].NC(C[S-])C(O)=O.Cc1c(CCC(O)=O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O

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