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Summary Geometry Related PDB entries

JXP

Summary

Name:	7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C18 H13 Cl F N5 O
Formal charge:	0
Formula weight:	369.78 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits	2.0.6	7-[[2-chloranyl-5-(3-fluorophenyl)phenyl]methoxy]-1~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
InChI	InChI	1.03	InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)
InChIKey	InChI	1.03	ZMHGTFZMJCIDLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1
SMILES	CACTVS	3.385	Nc1cc(OCc2cc(ccc2Cl)c3cccc(F)c3)c4[nH]nnc4n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)F)c2ccc(c(c2)COc3cc(nc4c3[nH]nn4)N)Cl

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