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Summary Geometry Related PDB entries

6C3

Summary

Name:	6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
Formula:	C19 H13 Cl N2 O2
Formal charge:	0
Formula weight:	336.772 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-chloro-3-(3-methylisoxazol-5-yl)-4-phenylquinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1H-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc2C(=C(C(=O)Nc2cc1)c3onc(c3)C)c4ccccc4
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(on1)C2=C(c3ccccc3)c4cc(Cl)ccc4NC2=O
SMILES	CACTVS	3.341	Cc1cc(on1)C2=C(c3ccccc3)c4cc(Cl)ccc4NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(on1)C2=C(c3cc(ccc3NC2=O)Cl)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(on1)C2=C(c3cc(ccc3NC2=O)Cl)c4ccccc4
InChI	InChI	1.03	InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
InChIKey	InChI	1.03	QINNOQKHPLWGBK-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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