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Summary Geometry Related PDB entries

FT7

Summary

Name:	1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
Formula:	C27 H26 F2 N2 O
Formal charge:	0
Formula weight:	432.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide
OpenEye OEToolkits	2.0.6	1-[[2,4-bis(fluoranyl)phenyl]methyl]-2,3-dimethyl-~{N}-[(1~{R})-1-phenylpropyl]indole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(c1ccccc1)NC(=O)c2ccc4c(c2)c(c(C)n4Cc3c(F)cc(cc3)F)C
InChI	InChI	1.03	InChI=1S/C27H26F2N2O/c1-4-25(19-8-6-5-7-9-19)30-27(32)20-11-13-26-23(14-20)17(2)18(3)31(26)16-21-10-12-22(28)15-24(21)29/h5-15,25H,4,16H2,1-3H3,(H,30,32)/t25-/m1/s1
InChIKey	InChI	1.03	BLRMZPQNLCVHEV-RUZDIDTESA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
SMILES	CACTVS	3.385	CC[CH](NC(=O)c1ccc2n(Cc3ccc(F)cc3F)c(C)c(C)c2c1)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC[C@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C
SMILES	OpenEye OEToolkits	2.0.6	CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4F)F)C)C

222624

数据于2024-07-17公开中

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