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Summary Geometry Related PDB entries

IUT

Summary

Name:	(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
Formula:	C22 H23 N O2
Formal charge:	0
Formula weight:	333.424 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	4-(1-methyl-2-phenyl-indol-3-yl)cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1CCC(CC1)c1c2ccccc2n(C)c1c1ccccc1
InChI	InChI	1.06	InChI=1S/C22H23NO2/c1-23-19-10-6-5-9-18(19)20(21(23)16-7-3-2-4-8-16)15-11-13-17(14-12-15)22(24)25/h2-10,15,17H,11-14H2,1H3,(H,24,25)/t15-,17+
InChIKey	InChI	1.06	CNBKUBDEOZPPGJ-WOVMCDHWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2ccccc2c([C@@H]3CC[C@@H](CC3)C(O)=O)c1c4ccccc4
SMILES	CACTVS	3.385	Cn1c2ccccc2c([CH]3CC[CH](CC3)C(O)=O)c1c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2c(c1c3ccccc3)C4CCC(CC4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2c(c1c3ccccc3)C4CCC(CC4)C(=O)O

221051

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