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Summary Geometry Related PDB entries

X0A

Summary

Name:	2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
Formula:	C15 H12 Cl N5 O
Formal charge:	0
Formula weight:	313.742 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
OpenEye OEToolkits	1.7.0	2-(4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)-4-chloro-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3
SMILES_CANONICAL	CACTVS	3.370	Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
SMILES	CACTVS	3.370	Nc1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl
InChI	InChI	1.03	InChI=1S/C15H12ClN5O/c16-9-6-7-12(22)11(8-9)13-19-14(17)21-15(20-13)18-10-4-2-1-3-5-10/h1-8,22H,(H3,17,18,19,20,21)
InChIKey	InChI	1.03	GLZDHSRHLCFCED-UHFFFAOYSA-N

224931

數據於2024-09-11公開中

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