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Summary Geometry Related PDB entries

JNL

Summary

Name:	N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea
Formula:	C18 H18 N4 O2
Formal charge:	0
Formula weight:	322.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,3-dimethylquinoxalin-6-yl)-N'-(3-methoxyphenyl)urea
OpenEye OEToolkits	2.0.7	1-(2,3-dimethylquinoxalin-6-yl)-3-(3-methoxyphenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cccc(c1)NC(=O)Nc1cc2nc(C)c(C)nc2cc1
InChI	InChI	1.03	InChI=1S/C18H18N4O2/c1-11-12(2)20-17-10-14(7-8-16(17)19-11)22-18(23)21-13-5-4-6-15(9-13)24-3/h4-10H,1-3H3,(H2,21,22,23)
InChIKey	InChI	1.03	SUIPENOZJSBAFI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1
SMILES	CACTVS	3.385	COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(nc2cc(ccc2n1)NC(=O)Nc3cccc(c3)OC)C

223532

PDB entries from 2024-08-07

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