Chemical Components in the PDB

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BAQ : Summary

Code

BAQ

One-letter code

X

Molecule name

pyrrolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrrolidin-2-one
OpenEye OEToolkits 1.7.6 pyrrolidin-2-one

Formula

C4 H7 N O

Formal charge

0

Molecular weight

85.104 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCC1
SMILES CACTVS 3.370 O=C1CCCN1
SMILES OpenEye OEToolkits 1.7.6 C1CC(=O)NC1
Canonical SMILES CACTVS 3.370 O=C1CCCN1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(=O)NC1

IUPAC InChI

InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

IUPAC InChI key

HNJBEVLQSNELDL-UHFFFAOYSA-N
BAQ

wwPDB Information

Atom count

13 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-10

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned



BAQ : Atoms of Molecule

Total Number of Atoms: 13
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAA O OAA N N N 0 -2.012 -0.054 -0.062
2 CAF C CAF N N N 0 -0.803 -0.015 0.016
3 CAD C CAD N N N 0 0.096 -1.223 0.161
4 CAB C CAB N N N 0 1.503 -0.695 -0.204
5 CAC C CAC N N N 0 1.366 0.811 0.112
6 NAE N NAE N N N 0 -0.065 1.109 -0.019
7 H1 H H1 N N N 0 0.081 -1.589 1.188
8 H2 H H2 N N N 0 -0.207 -2.009 -0.53
9 H3 H H3 N N N 0 2.267 -1.157 0.421
10 H4 H H4 N N N 0 1.717 -0.854 -1.26
11 H5 H H5 N N N 0 1.706 1.016 1.127
12 H6 H H6 N N N 0 1.939 1.4 -0.604
13 H7 H H7 N N N 0 -0.432 2.001 -0.117



BAQ : Chemical Bonds

Total Number of Bonds: 13
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAD CAB C C sing 1.55 N N
2 CAD CAF C C sing 1.51 N N
3 CAB CAC C C sing 1.54 N N
4 CAC NAE C N sing 1.47 N N
5 CAF OAA C O doub 1.21 N N
6 CAF NAE C N sing 1.35 N N
7 CAD H1 C H sing 1.09 N N
8 CAD H2 C H sing 1.09 N N
9 CAB H3 C H sing 1.09 N N
10 CAB H4 C H sing 1.09 N N
11 CAC H5 C H sing 1.09 N N
12 CAC H6 C H sing 1.09 N N
13 NAE H7 N H sing 0.97 N N



BAQ : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
BAQ 4ioq Open in New Window Bound ligand 1 1
BAQ 5oh2 Open in New Window Bound ligand 3 1
BAQ 5s47 Open in New Window Bound ligand 2 1
BAQ 5s77 Open in New Window Bound ligand 1 1
BAQ 7q2k Open in New Window Bound ligand 1 1
BAQ 8c9s Open in New Window Bound ligand 2 1