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Summary Geometry Related PDB entries

1GU

Summary

Name:	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H15 F3 N2 O2
Formal charge:	0
Formula weight:	348.319 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.6	4-[2-but-3-enyl-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/C18H15F3N2O2/c1-2-3-9-23-17(12-8-7-11(24)10-15(12)25)13-5-4-6-14(16(13)22-23)18(19,20)21/h2,4-8,10,24-25H,1,3,9H2
InChIKey	InChI	1.03	RKJSPKRUGGIGEE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F)F
SMILES	CACTVS	3.370	Oc1ccc(c(O)c1)c2n(CCC=C)nc3c2cccc3C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.7.6	C=CCCn1c(c2cccc(c2n1)C(F)(F)F)c3ccc(cc3O)O

223532

건을2024-08-07부터공개중

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