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Summary Geometry Related PDB entries

QY7

Summary

Name:	3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
Formula:	C27 H34 Cl N O2 S
Formal charge:	0
Formula weight:	472.082 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
OpenEye OEToolkits	2.0.7	3-[3-~{tert}-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c2c(ccc1C(C)C)n(c(c2SC(C)(C)C)CC(C(O)=O)(C)C)Cc3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
InChIKey	InChI	1.03	QAOAOVKBIIKRNL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
SMILES	CACTVS	3.385	CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O)SC(C)(C)C

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