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Summary Geometry Related PDB entries

A1C14

Summary

Name:	(4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium
Formula:	C21 H20 N3 O2
Formal charge:	1
Formula weight:	346.402 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4P)-4-[4-(benzylamino)-2-oxo-1,2-dihydroquinolin-6-yl]-3,5-dimethyl-2H-1,2-oxazol-1-ium
OpenEye OEToolkits	3.1.0.0	6-(3,5-dimethyl-2~{H}-1,2-oxazol-1-ium-4-yl)-4-[(phenylmethyl)amino]-1~{H}-quinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1[NH][o+]c(C)c1c1cc2c(cc1)NC(=O)C=C2NCc1ccccc1
InChI	InChI	1.06	InChI=1S/C21H19N3O2/c1-13-21(14(2)26-24-13)16-8-9-18-17(10-16)19(11-20(25)23-18)22-12-15-6-4-3-5-7-15/h3-11,24H,12H2,1-2H3,(H-,22,23,25)/p+1
InChIKey	InChI	1.06	WRQWREAJRFRYBB-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH][o+]c(C)c1c2ccc3NC(=O)C=C(NCc4ccccc4)c3c2
SMILES	CACTVS	3.385	Cc1[nH][o+]c(C)c1c2ccc3NC(=O)C=C(NCc4ccccc4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c([o+][nH]1)C)c2ccc3c(c2)C(=CC(=O)N3)NCc4ccccc4
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c([o+][nH]1)C)c2ccc3c(c2)C(=CC(=O)N3)NCc4ccccc4

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