Chemical Components in the PDB

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5G4 : Summary

Code

5G4

One-letter code

X

Molecule name

4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
OpenEye OEToolkits 1.9.2 4-[(E)-C-(4-hydroxyphenyl)-N-(2-methylphenyl)carbonimidoyl]benzene-1,3-diol

Formula

C20 H17 N O3

Formal charge

0

Molecular weight

319.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(C)cccc2)cc3
SMILES CACTVS 3.385 Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O
SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3O)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccccc1/N=C(\c2ccc(cc2)O)/c3ccc(cc3O)O

IUPAC InChI

InChI=1S/C20H17NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,22-24H,1H3/b21-20+

IUPAC InChI key

VXKQHCLQGKBGDO-QZQOTICOSA-N
5G4

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-22

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned