Chemical Components in the PDB

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Y5M : Summary

Code

Y5M

One-letter code

X

Molecule name

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

Formula

C17 H18 N4 O2

Formal charge

0

Molecular weight

310.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CCC4
SMILES CACTVS 3.385 COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34
SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
Canonical SMILES CACTVS 3.385 COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2

IUPAC InChI

InChI=1S/C17H18N4O2/c1-10-18-13-5-3-4-12(13)17(19-10)21-9-16(22)20-14-8-11(23-2)6-7-15(14)21/h6-8H,3-5,9H2,1-2H3,(H,20,22)

IUPAC InChI key

UEPKZTFWZFQXML-UHFFFAOYSA-N
Y5M

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-20

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned