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Summary Geometry Related PDB entries

1GM

Summary

Name:	4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C16 H13 F3 N2 O2
Formal charge:	0
Formula weight:	322.282 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.6	4-[2-ethyl-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)CC
InChI	InChI	1.03	InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3
InChIKey	InChI	1.03	KBGLTSFNAOPVIO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
SMILES	CACTVS	3.370	CCn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.7.6	CCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O

222415

PDB entries from 2024-07-10

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