English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

KN3

Summary

Name:	4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C19 H17 F3 N2 O2
Formal charge:	0
Formula weight:	362.346 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.0	4-[1-(3-methylbut-2-enyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C
SMILES_CANONICAL	CACTVS	3.370	CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
SMILES	CACTVS	3.370	CC(C)=CCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
SMILES	OpenEye OEToolkits	1.7.0	CC(=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O)C
InChI	InChI	1.03	InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3
InChIKey	InChI	1.03	DFKXJYQQWHKKOK-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

PDB statistics

PDBj update info

Contact PDBj

numon