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Summary Geometry Related PDB entries

1GT

Summary

Name:	4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-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-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.6	4-[1-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)c1cccc2c1n(nc2c3ccc(O)cc3O)CC\C=C
InChI	InChI	1.03	InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h2,4-8,10,24-25H,1,3,9H2
InChIKey	InChI	1.03	WNFWHTBNIWQRLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C(F)(F)F
SMILES	CACTVS	3.370	Oc1ccc(c(O)c1)c2nn(CCC=C)c3c2cccc3C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C=CCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.7.6	C=CCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O

222415

数据于2024-07-10公开中

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