Chemical Components in the PDB

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15G : Summary

Code

15G

One-letter code

X

Molecule name

2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.7.6 2-[2-[[3,4-bis(fluoranyl)phenoxy]methyl]-5-methoxy-pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Formula

C20 H17 F2 N3 O3

Formal charge

0

Molecular weight

385.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccc(OCc3ncc(OC)c(c2cc1C(=O)NCCc1n2)c3)cc4F
SMILES CACTVS 3.370 COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3
SMILES OpenEye OEToolkits 1.7.6 COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F
Canonical SMILES CACTVS 3.370 COc1cnc(COc2ccc(F)c(F)c2)cc1c3[nH]c4CCNC(=O)c4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cnc(cc1c2cc3c([nH]2)CCNC3=O)COc4ccc(c(c4)F)F

IUPAC InChI

InChI=1S/C20H17F2N3O3/c1-27-19-9-24-11(10-28-12-2-3-15(21)16(22)7-12)6-13(19)18-8-14-17(25-18)4-5-23-20(14)26/h2-3,6-9,25H,4-5,10H2,1H3,(H,23,26)

IUPAC InChI key

GMIKNOQZLHKCFH-UHFFFAOYSA-N
15G

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