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Summary Geometry Related PDB entries

VLQ

Summary

Name:	6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
Formula:	C19 H16 Cl N O2
Formal charge:	0
Formula weight:	325.789 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-4-phenyl-2-(propan-2-yl)quinoline-3-carboxylic acid
OpenEye OEToolkits	2.0.7	6-chloranyl-4-phenyl-2-propan-2-yl-quinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1c(c2cc(Cl)ccc2nc1C(C)C)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H16ClNO2/c1-11(2)18-17(19(22)23)16(12-6-4-3-5-7-12)14-10-13(20)8-9-15(14)21-18/h3-11H,1-2H3,(H,22,23)
InChIKey	InChI	1.06	CDYJYWKBTLRTHP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
SMILES	CACTVS	3.385	CC(C)c1nc2ccc(Cl)cc2c(c3ccccc3)c1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O

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