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Summary Geometry Related PDB entries

EQY

Summary

Name:	methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Formula:	C18 H11 F2 N5 O2
Formal charge:	0
Formula weight:	367.309 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
OpenEye OEToolkits	2.0.6	methyl 7-[3,5-bis(fluoranyl)phenyl]-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4
InChI	InChI	1.03	InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3
InChIKey	InChI	1.03	JAAYKECCYHKXSC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
SMILES	CACTVS	3.385	COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4
SMILES	OpenEye OEToolkits	2.0.6	COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4

221716

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