Chemical Components in the PDB

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43P : Summary

Code

43P

One-letter code

X

Molecule name

4-(1H-IMIDAZOL-4-YL)-3-(5-ETHYL-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
OpenEye OEToolkits 1.5.0 4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol

Formula

C14 H14 N4 O2

Formal charge

0

Molecular weight

270.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cncc1c2c(nnc2)c3cc(c(O)cc3O)CC
SMILES CACTVS 3.341 CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
SMILES OpenEye OEToolkits 1.5.0 CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3
Canonical SMILES CACTVS 3.341 CCc1cc(c(O)cc1O)c2n[nH]cc2c3c[nH]cn3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1cc(c(cc1O)O)c2c(c[nH]n2)c3c[nH]cn3

IUPAC InChI

InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)

IUPAC InChI key

ATORUNMAUREKMH-UHFFFAOYSA-N
43P

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned