Chemical Components in the PDB

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J2M : Summary

Code

J2M

One-letter code

X

Molecule name

N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-[3-(6-fluoranylpyridin-3-yl)-4-oxidanylidene-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl]ethanamide

Formula

C19 H16 F N5 O2

Formal charge

0

Molecular weight

365.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1CCc4c(C1=O)c(c2cnc(cc2)F)c(c3cc(ncc3)NC(=O)C)n4
SMILES CACTVS 3.385 CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cc(ccn1)c2[nH]c3CCNC(=O)c3c2c4ccc(F)nc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)CCNC3=O)c4ccc(nc4)F

IUPAC InChI

InChI=1S/C19H16FN5O2/c1-10(26)24-15-8-11(4-6-21-15)18-16(12-2-3-14(20)23-9-12)17-13(25-18)5-7-22-19(17)27/h2-4,6,8-9,25H,5,7H2,1H3,(H,22,27)(H,21,24,26)

IUPAC InChI key

TVFRIMALFOJAAL-UHFFFAOYSA-N
J2M

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned