Chemical Components in the PDB

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GQV : Summary

Code

GQV

One-letter code

X

Molecule name

1-methyl-3-oxidanyl-pyridin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-methyl-3-oxidanyl-pyridin-2-one

Formula

C6 H7 N O2

Formal charge

0

Molecular weight

125.125 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C=CC=C(O)C1=O
SMILES OpenEye OEToolkits 2.0.6 CN1C=CC=C(C1=O)O
Canonical SMILES CACTVS 3.385 CN1C=CC=C(O)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C=CC=C(C1=O)O

IUPAC InChI

InChI=1S/C6H7NO2/c1-7-4-2-3-5(8)6(7)9/h2-4,8H,1H3

IUPAC InChI key

QUKDWRYJPHUXQR-UHFFFAOYSA-N
GQV

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-31

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



GQV : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -1.201 -0.068 -0.002
2 C5 C C2 N N N 0 0.054 -0.712 0.0
3 O1 O O1 N N N 0 0.116 -1.931 0.001
4 N N N1 N N N 0 1.185 0.02 -0.001
5 C C C3 N N N 0 2.485 -0.656 0.001
6 O O O2 N N N 0 -2.348 -0.799 -0.001
7 C3 C C4 N N N 0 -1.251 1.297 0.002
8 C2 C C5 N N N 0 -0.053 2.027 0.002
9 C1 C C6 N N N 0 1.134 1.379 -0.003
10 H1 H H1 N N N 0 2.808 -0.825 -1.026
11 H2 H H2 N N N 0 3.217 -0.033 0.514
12 H3 H H3 N N N 0 2.397 -1.612 0.516
13 H4 H H4 N N N 0 -3.155 -0.265 0.002
14 H5 H H5 N N N 0 -2.202 1.809 0.005
15 H6 H H6 N N N 0 -0.078 3.106 0.004
16 H7 H H7 N N N 0 2.052 1.947 -0.004



GQV : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C N C N sing 1.47 N N
2 O1 C5 O C doub 1.22 N N
3 N C5 N C sing 1.35 N N
4 N C1 N C sing 1.36 N N
5 C5 C4 C C sing 1.41 N N
6 C1 C2 C C doub 1.35 N N
7 C2 C3 C C sing 1.4 N N
8 C4 O C O sing 1.36 N N
9 C4 C3 C C doub 1.37 N N
10 C H1 C H sing 1.09 N N
11 C H2 C H sing 1.09 N N
12 C H3 C H sing 1.09 N N
13 O H4 O H sing 0.97 N N
14 C3 H5 C H sing 1.08 N N
15 C2 H6 C H sing 1.08 N N
16 C1 H7 C H sing 1.08 N N



GQV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GQV 5qhs Open in New Window Bound ligand 1 1