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Summary Geometry Related PDB entries

KFO

Summary

Name:	3-[1-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:	C20 H12 F4 N4 O2
Formal charge:	0
Formula weight:	416.328 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-[2-(3-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1cc(F)ccc1
InChI	InChI	1.03	InChI=1S/C20H12F4N4O2/c21-13-3-1-5-15(11-13)28-17(7-9-25-28)19-18(29)8-10-27(26-19)14-4-2-6-16(12-14)30-20(22,23)24/h1-12H
InChIKey	InChI	1.03	NKVOVXCTBXCROL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4
SMILES	CACTVS	3.385	Fc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4cccc(OC(F)(F)F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)F)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F

222415

數據於2024-07-10公開中

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