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Summary Geometry Related PDB entries

H20

Summary

Name:	6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE
Formula:	C18 H22 Cl N O2
Formal charge:	0
Formula weight:	319.826 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-chloro-4-(cyclohexyloxy)-3-(1-methylethyl)quinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	6-chloro-4-cyclohexyloxy-3-propan-2-yl-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)C(C)C)c3
SMILES_CANONICAL	CACTVS	3.341	CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O
SMILES	CACTVS	3.341	CC(C)C1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3
InChI	InChI	1.03	InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
InChIKey	InChI	1.03	OQCFORGSZJSAEL-UHFFFAOYSA-N

226262

PDB entries from 2024-10-16

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