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Summary Geometry Related PDB entries

4ES

Summary

Name:	4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine
Formula:	C11 H9 Cl N4 O2
Formal charge:	0
Formula weight:	264.668 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-chloro-4-nitrophenyl)-6-methylpyrimidin-2-amine
OpenEye OEToolkits	1.9.2	4-(2-chloranyl-4-nitro-phenyl)-6-methyl-pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1ccc(c(c1)Cl)c2cc(nc(n2)N)C
InChI	InChI	1.03	InChI=1S/C11H9ClN4O2/c1-6-4-10(15-11(13)14-6)8-3-2-7(16(17)18)5-9(8)12/h2-5H,1H3,(H2,13,14,15)
InChIKey	InChI	1.03	WXAXQCBBEHOVNK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O
SMILES	CACTVS	3.385	Cc1cc(nc(N)n1)c2ccc(cc2Cl)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(nc(n1)N)c2ccc(cc2Cl)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(nc(n1)N)c2ccc(cc2Cl)[N+](=O)[O-]

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PDB entries from 2024-09-11

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