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Summary Geometry Related PDB entries

A45

Summary

Name:	3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID
Formula:	C11 H8 N6 O3
Formal charge:	0
Formula weight:	272.22 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
OpenEye OEToolkits	1.5.0	3-(5-amino-7-hydroxy-[1,2,3]triazolo[4,5-e]pyrimidin-2-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1cc(ccc1)n2nc3nc(nc(O)c3n2)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
SMILES	CACTVS	3.341	Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C11H8N6O3/c12-11-13-8-7(9(18)14-11)15-17(16-8)6-3-1-2-5(4-6)10(19)20/h1-4H,(H,19,20)(H3,12,13,14,16,18)
InChIKey	InChI	1.03	KNLLRZNGRRRPEW-UHFFFAOYSA-N

219140

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