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Summary Geometry Related PDB entries

TJC

Summary

Name:	{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
Formula:	C31 H33 Cl N2 O4
Formal charge:	0
Formula weight:	533.058 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
OpenEye OEToolkits	2.0.7	2-[5-[[5-[(4-~{tert}-butylphenyl)methylcarbamoyl]-2,3-dimethyl-indol-1-yl]methyl]-2-chloranyl-phenoxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C
InChI	InChI	1.06	InChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)
InChIKey	InChI	1.06	QBNWQJLTDJWRLS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
SMILES	CACTVS	3.385	Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C

222415

数据于2024-07-10公开中

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