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Summary Geometry Related PDB entries

1GJ

Summary

Name:	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C21 H15 F3 N2 O2
Formal charge:	0
Formula weight:	384.351 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.6	4-[2-(phenylmethyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2
InChIKey	InChI	1.03	HVRNTWAUEFENJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
SMILES	CACTVS	3.370	Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O

224931

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