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Summary Geometry Related PDB entries

VPS

Summary

Name:	3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid
Formula:	C17 H12 N6 O3
Formal charge:	0
Formula weight:	348.316 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid
OpenEye OEToolkits	2.0.7	3-[[4-azanyl-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]oxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N
InChI	InChI	1.03	InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)
InChIKey	InChI	1.03	WKFGNLUJVJDVRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1
SMILES	CACTVS	3.385	Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O

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