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Summary Geometry Related PDB entries

3NE

Summary

Name:	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:	C14 H7 F6 N3 O
Formal charge:	0
Formula weight:	347.215 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
OpenEye OEToolkits	1.7.0	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[3,4-b]pyridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3
SMILES_CANONICAL	CACTVS	3.370	FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
SMILES	CACTVS	3.370	FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
InChI	InChI	1.03	InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
InChIKey	InChI	1.03	YEINPIKXEQEWSU-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

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