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Summary Geometry Related PDB entries

4HW

Summary

Name:	N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
Formula:	C18 H16 N8
Formal charge:	0
Formula weight:	344.373 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
OpenEye OEToolkits	1.9.2	N3-phenyl-1-(6-phenylazanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4
InChI	InChI	1.03	InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25)
InChIKey	InChI	1.03	PYFLNUFSEAXOHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3
SMILES	CACTVS	3.385	Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N

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