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Summary Geometry Related PDB entries

KL3

Summary

Name:	(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
Formula:	C17 H15 Cl O2
Formal charge:	0
Formula weight:	286.753 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R)-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{S})-7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)c1ccc2CCCC(c2c1)C(=O)O
InChI	InChI	1.06	InChI=1S/C17H15ClO2/c18-14-8-6-11(7-9-14)13-5-4-12-2-1-3-15(17(19)20)16(12)10-13/h4-10,15H,1-3H2,(H,19,20)/t15-/m1/s1
InChIKey	InChI	1.06	HMSUYCUFTVOQJG-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H]1CCCc2ccc(cc12)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCc2ccc(cc12)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc3c(c2)[C@H](CCC3)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccc3c(c2)C(CCC3)C(=O)O)Cl

227344

PDB entries from 2024-11-13

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