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Summary Geometry Related PDB entries

KN1

Summary

Name:	4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C17 H13 F3 N2 O2
Formal charge:	0
Formula weight:	334.293 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[1-prop-2-en-1-yl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits	1.5.0	4-[1-prop-2-enyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C\C=C
SMILES_CANONICAL	CACTVS	3.341	Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
SMILES	CACTVS	3.341	Oc1ccc(c(O)c1)c2nn(CC=C)c3c2cccc3C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
SMILES	OpenEye OEToolkits	1.5.0	C=CCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O
InChI	InChI	1.03	InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChIKey	InChI	1.03	ZDUDMCQPFKPISO-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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