Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EI1 : Summary

Code

EI1

One-letter code

X

Molecule name

3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol
OpenEye OEToolkits 1.5.0 3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol

Formula

C15 H14 N2 O2

Formal charge

0

Molecular weight

254.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc3ccc(n2nc1ccc(O)cc1c2CC)cc3
SMILES CACTVS 3.341 CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3
SMILES OpenEye OEToolkits 1.5.0 CCc1c2cc(ccc2nn1c3ccc(cc3)O)O
Canonical SMILES CACTVS 3.341 CCc1n(nc2ccc(O)cc12)c3ccc(O)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c2cc(ccc2nn1c3ccc(cc3)O)O

IUPAC InChI

InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3

IUPAC InChI key

XBMVVMYGKMGLJX-UHFFFAOYSA-N
EI1

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned