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Summary Geometry Related PDB entries

H18

Summary

Name:	6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE
Formula:	C18 H22 Cl N O2 S
Formal charge:	0
Formula weight:	351.891 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-chloro-4-[(R)-cyclohexylsulfinyl]-3-propylquinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	6-chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc3ccc1c(C(=C(C(=O)N1)CCC)S(=O)C2CCCCC2)c3
InChI	InChI	1.03	InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m1/s1
InChIKey	InChI	1.03	QRBUGQMJMFAHKS-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC1=C(c2cc(Cl)ccc2NC1=O)[S@](=O)C3CCCCC3
SMILES	CACTVS	3.385	CCCC1=C(c2cc(Cl)ccc2NC1=O)[S](=O)C3CCCCC3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.5	CCCC1=C(c2cc(ccc2NC1=O)Cl)[S@](=O)C3CCCCC3
SMILES	OpenEye OEToolkits	1.7.5	CCCC1=C(c2cc(ccc2NC1=O)Cl)S(=O)C3CCCCC3

222415

PDB entries from 2024-07-10

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