Chemical Components in the PDB

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JV9 : Summary

Code

JV9

One-letter code

X

Molecule name

7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.7 7-methoxy-4-[2-(methylamino)-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl]-1,3-dihydroquinoxalin-2-one

Formula

C17 H19 N5 O2

Formal charge

0

Molecular weight

325.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
SMILES CACTVS 3.385 CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
SMILES OpenEye OEToolkits 2.0.7 CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
Canonical SMILES CACTVS 3.385 CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2

IUPAC InChI

InChI=1S/C17H19N5O2/c1-18-17-20-12-5-3-4-11(12)16(21-17)22-9-15(23)19-13-8-10(24-2)6-7-14(13)22/h6-8H,3-5,9H2,1-2H3,(H,19,23)(H,18,20,21)

IUPAC InChI key

BRTSQLXTBUCXNF-UHFFFAOYSA-N
JV9

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-02

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned