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Summary Geometry Related PDB entries

4DV

Summary

Name:	3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
Formula:	C34 H31 Cl F N O2
Formal charge:	0
Formula weight:	540.067 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbiphenyl-4-yl)-3-methyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits	1.9.2	3-[1-[(4-chlorophenyl)methyl]-5-[3-fluoranyl-4-(2-methylphenyl)phenyl]-3-methyl-indol-2-yl]-2,2-dimethyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Cc5n(Cc1ccc(Cl)cc1)c2c(cc(cc2)c3ccc(c(c3)F)c4ccccc4C)c5C)(C)C
InChI	InChI	1.03	InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
InChIKey	InChI	1.03	IYCJVTFMIQICDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
SMILES	CACTVS	3.385	Cc1ccccc1c2ccc(cc2F)c3ccc4n(Cc5ccc(Cl)cc5)c(CC(C)(C)C(O)=O)c(C)c4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccccc1c2ccc(cc2F)c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C(=O)O)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccccc1c2ccc(cc2F)c3ccc4c(c3)c(c(n4Cc5ccc(cc5)Cl)CC(C)(C)C(=O)O)C

222415

数据于2024-07-10公开中

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