Chemical Components in the PDB

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8QR : Summary

Code

8QR

One-letter code

X

Molecule name

(3R)-3-aminopyrrolidin-2-one

Synonyms

(3R)-3-azanylpyrrolidin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-3-azanylpyrrolidin-2-one

Formula

C4 H8 N2 O

Formal charge

0

Molecular weight

100.119 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]1CCNC1=O
SMILES OpenEye OEToolkits 2.0.7 C1CNC(=O)C1N
Canonical SMILES CACTVS 3.385 N[C@@H]1CCNC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CNC(=O)[C@@H]1N

IUPAC InChI

InChI=1S/C4H8N2O/c5-3-1-2-6-4(3)7/h3H,1-2,5H2,(H,6,7)/t3-/m1/s1

IUPAC InChI key

YNDAMDVOGKACTP-GSVOUGTGSA-N
8QR

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-28

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned



8QR : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 -0.843 0.229 -0.099
2 C04 C C2 N N N 0 1.232 1.188 0.31
3 C05 C C3 N N N 0 1.507 -0.043 -0.58
4 C06 C C4 R N N 0 0.18 -0.827 -0.453
5 N03 N N1 N N N 0 -0.227 1.349 0.317
6 N07 N N2 N N N 0 0.276 -1.829 0.617
7 O01 O O1 N N N 0 -2.045 0.088 -0.184
8 H1 H H1 N N N 0 1.597 1.013 1.322
9 H2 H H2 N N N 0 1.707 2.073 -0.114
10 H3 H H3 N N N 0 1.686 0.255 -1.613
11 H4 H H4 N N N 0 2.343 -0.625 -0.193
12 H5 H H5 N N N 0 -0.074 -1.303 -1.401
13 H6 H H6 N N N 0 -0.687 2.159 0.586
14 H7 H H7 N N N 0 -0.586 -2.346 0.706
15 H8 H H8 N N N 0 1.056 -2.451 0.461



8QR : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N07 C06 N C sing 1.47 N N
2 C06 C05 C C sing 1.55 N N
3 C06 C02 C C sing 1.51 N N
4 C05 C04 C C sing 1.54 N N
5 C04 N03 C N sing 1.47 N N
6 C02 O01 C O doub 1.21 N N
7 C02 N03 C N sing 1.34 N N
8 C04 H1 C H sing 1.09 N N
9 C04 H2 C H sing 1.09 N N
10 C05 H3 C H sing 1.09 N N
11 C05 H4 C H sing 1.09 N N
12 C06 H5 C H sing 1.09 N N
13 N03 H6 N H sing 0.97 N N
14 N07 H7 N H sing 1.01 N N
15 N07 H8 N H sing 1.01 N N



8QR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8QR 7q2l Open in New Window Bound ligand 1 1