Chemical Components in the PDB

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VES : Summary

Code

VES

One-letter code

X

Molecule name

Pyrrolidine

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrrolidine
OpenEye OEToolkits 1.9.2 pyrrolidine

Formula

C4 H9 N

Formal charge

0

Molecular weight

71.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1CCCC1
SMILES CACTVS 3.385 C1CCNC1
SMILES OpenEye OEToolkits 1.9.2 C1CCNC1
Canonical SMILES CACTVS 3.385 C1CCNC1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCNC1

IUPAC InChI

InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

IUPAC InChI key

RWRDLPDLKQPQOW-UHFFFAOYSA-N

Is part of

TDV
VES

wwPDB Information

Atom count

14 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



VES : Atoms of Molecule

Total Number of Atoms: 14
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N5 N N5 N N N 0 -1.229 0.166 0.118
2 C4 C C4 N N N 0 -0.541 -1.138 0.091
3 C3 C C3 N N N 0 0.947 -0.865 -0.208
4 C2 C C2 N N N 0 1.126 0.613 0.228
5 C1 C C1 N N N 0 -0.239 1.225 -0.174
6 H41C H H41C N N N 0 -0.641 -1.63 1.059
7 H42C H H42C N N N 0 -0.968 -1.766 -0.692
8 H11C H H11C N N N 0 -0.247 1.47 -1.236
9 H12C H H12C N N N 0 -0.447 2.114 0.423
10 H31C H H31C N N N 0 1.586 -1.521 0.383
11 H32C H H32C N N N 0 1.154 -0.98 -1.272
12 H21C H H21C N N N 0 1.285 0.686 1.304
13 H22C H H22C N N N 0 1.942 1.086 -0.318
14 H2 H H2 N N Y 0 -1.988 0.188 -0.546



VES : Chemical Bonds

Total Number of Bonds: 14
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N5 C4 N C sing 1.47 N N
2 N5 C1 N C sing 1.48 N N
3 C4 C3 C C sing 1.54 N N
4 C3 C2 C C sing 1.55 N N
5 C2 C1 C C sing 1.55 N N
6 C4 H41C C H sing 1.09 N N
7 C4 H42C C H sing 1.09 N N
8 C1 H11C C H sing 1.09 N N
9 C1 H12C C H sing 1.09 N N
10 C3 H31C C H sing 1.09 N N
11 C3 H32C C H sing 1.09 N N
12 C2 H21C C H sing 1.09 N N
13 C2 H22C C H sing 1.09 N N
14 N5 H2 N H sing 1.01 N N



VES : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
VES 4bcd Open in New Window Sub-component 1 1