Chemical Components in the PDB

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2RN : Summary

Code

2RN

One-letter code

X

Molecule name

3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol
OpenEye OEToolkits 1.7.6 3-(2-phenyl-4-pyridin-4-yl-1H-imidazol-5-yl)phenol

Formula

C20 H15 N3 O

Formal charge

0

Molecular weight

313.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(c(c1cccc(O)c1)nc2c3ccccc3)c4ccncc4
SMILES CACTVS 3.385 Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O
Canonical SMILES CACTVS 3.385 Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O

IUPAC InChI

InChI=1S/C20H15N3O/c24-17-8-4-7-16(13-17)19-18(14-9-11-21-12-10-14)22-20(23-19)15-5-2-1-3-6-15/h1-13,24H,(H,22,23)

IUPAC InChI key

KPDQHNUZQHJLSJ-UHFFFAOYSA-N
2RN

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-13

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned