Chemical Components in the PDB

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P4O : Summary

Code

P4O

One-letter code

X

Molecule name

2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.5.0 2-(2-quinolin-3-ylpyridin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Formula

C21 H16 N4 O

Formal charge

0

Molecular weight

340.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1cc(nc1CCN2)c5ccnc(c3cc4ccccc4nc3)c5
SMILES CACTVS 3.341 O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O
Canonical SMILES CACTVS 3.341 O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O

IUPAC InChI

InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)

IUPAC InChI key

OWFLADWRSCINST-UHFFFAOYSA-N
P4O

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned