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Summary Geometry Related PDB entries

XI4

Summary

Name:	3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile
Formula:	C22 H21 F N4 O3
Formal charge:	0
Formula weight:	408.426 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-cyclopropyl-5-{3-ethyl-2-fluoro-6-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]phenoxy}benzonitrile
OpenEye OEToolkits	2.0.7	3-cyclopropyl-5-[3-ethyl-2-fluoranyl-6-[(4-methyl-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl)methoxy]phenoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(cc(c1)C1CC1)Oc1c(OCC2=NNC(=O)N2C)ccc(CC)c1F
InChI	InChI	1.06	InChI=1S/C22H21FN4O3/c1-3-14-6-7-18(29-12-19-25-26-22(28)27(19)2)21(20(14)23)30-17-9-13(11-24)8-16(10-17)15-4-5-15/h6-10,15H,3-5,12H2,1-2H3,(H,26,28)
InChIKey	InChI	1.06	QHASOOWXXHEDDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(OCC2=NNC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F
SMILES	CACTVS	3.385	CCc1ccc(OCC2=NNC(=O)N2C)c(Oc3cc(cc(c3)C4CC4)C#N)c1F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1ccc(c(c1F)Oc2cc(cc(c2)C3CC3)C#N)OCC4=NNC(=O)N4C
SMILES	OpenEye OEToolkits	2.0.7	CCc1ccc(c(c1F)Oc2cc(cc(c2)C3CC3)C#N)OCC4=NNC(=O)N4C

248335

PDB entries from 2026-01-28

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