Chemical Components in the PDB

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0YO : Summary

Code

0YO

One-letter code

X

Molecule name

2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.7.6 2-(5-methoxy-2-quinolin-3-yl-pyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Formula

C21 H17 N5 O2

Formal charge

0

Molecular weight

371.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
SMILES CACTVS 3.370 COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
SMILES OpenEye OEToolkits 1.7.6 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4
Canonical SMILES CACTVS 3.370 COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4

IUPAC InChI

InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)

IUPAC InChI key

CIUATZJWGJGLPW-UHFFFAOYSA-N
0YO

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-11

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned