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Summary Geometry Related PDB entries

1GS

Summary

Name:	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
Formal charge:	0
Formula weight:	350.335 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.6	4-[2-(2-methylpropyl)-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(C)C
InChI	InChI	1.03	InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17(12-7-6-11(24)8-15(12)25)13-4-3-5-14(16(13)22-23)18(19,20)21/h3-8,10,24-25H,9H2,1-2H3
InChIKey	InChI	1.03	XWMKKIQCFPTPKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
SMILES	CACTVS	3.370	CC(C)Cn1nc2c(cccc2C(F)(F)F)c1c3ccc(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)Cn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O

222415

數據於2024-07-10公開中

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