Chemical Components in the PDB

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0VY : Summary

Code

0VY

One-letter code

X

Molecule name

N'-sulfamoylpyrrolidine-1-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N'-sulfamoylpyrrolidine-1-carboximidamide
OpenEye OEToolkits 1.7.6 N'-sulfamoylpyrrolidine-1-carboximidamide

Formula

C5 H12 N4 O2 S

Formal charge

0

Molecular weight

192.239 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(/N=C(\N)N1CCCC1)N
SMILES CACTVS 3.370 NC(=N[S](N)(=O)=O)N1CCCC1
SMILES OpenEye OEToolkits 1.7.6 C1CCN(C1)C(=NS(=O)(=O)N)N
Canonical SMILES CACTVS 3.370 NC(=N[S](N)(=O)=O)N1CCCC1
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCN(C1)/C(=N/S(=O)(=O)N)/N

IUPAC InChI

InChI=1S/C5H12N4O2S/c6-5(8-12(7,10)11)9-3-1-2-4-9/h1-4H2,(H2,6,8)(H2,7,10,11)

IUPAC InChI key

RHOZLXBMABFVBY-UHFFFAOYSA-N
0VY

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-15

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned



0VY : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C2 N N N 0 -0.331 -0.431 -0.024
2 C7 C C7 N N N 0 -4.086 -0.204 -0.119
3 C8 C C8 N N N 0 -2.789 -1.036 -0.039
4 N1 N N1 N N N 0 -1.662 -0.093 -0.09
5 N3 N N3 N N N 0 0.581 0.5 -0.075
6 N4 N N4 N N N 0 0.039 -1.749 0.101
7 C5 C C5 N N N 0 -2.195 1.275 -0.224
8 C6 C C6 N N N 0 -3.629 1.2 0.358
9 S9 S S9 N N N 0 2.184 0.093 0.011
10 N10 N N10 N N N 0 3.052 1.5 -0.083
11 O11 O O11 N N N 0 2.397 -0.423 1.317
12 O12 O O12 N N N 0 2.477 -0.638 -1.171
13 H1 H H1 N N N 0 -4.454 -0.162 -1.144
14 H2 H H2 N N N 0 -2.763 -1.593 0.898
15 H4 H H4 N N N 0 0.978 -1.987 0.152
16 H5 H H5 N N N 0 -1.589 1.977 0.349
17 H6 H H6 N N N 0 -4.263 1.981 -0.062
18 H7 H H7 N N N 0 3.912 1.57 0.361
19 H8 H H8 N N N 0 2.701 2.255 -0.581
20 H9 H H9 N N N 0 -4.847 -0.611 0.546
21 H10 H H10 N N N 0 -2.736 -1.723 -0.883
22 H3 H H3 N N N 0 -0.64 -2.441 0.14
23 H11 H H11 N N N 0 -2.225 1.57 -1.273
24 H12 H H12 N N N 0 -3.612 1.256 1.447



0VY : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C7 C C sing 1.55 N N
2 C6 C5 C C sing 1.55 N N
3 C7 C8 C C sing 1.54 N N
4 C5 N1 C N sing 1.47 N N
5 C8 N1 C N sing 1.47 N N
6 N1 C2 N C sing 1.37 N N
7 C2 N4 C N sing 1.37 N N
8 C2 N3 C N doub 1.3 N N
9 N3 S9 N S sing 1.66 N N
10 N10 S9 N S sing 1.66 N N
11 S9 O11 S O doub 1.42 N N
12 S9 O12 S O doub 1.42 N N
13 C7 H1 C H sing 1.09 N N
14 C8 H2 C H sing 1.09 N N
15 N4 H4 N H sing 0.97 N N
16 C5 H5 C H sing 1.09 N N
17 C6 H6 C H sing 1.09 N N
18 N10 H7 N H sing 0.97 N N
19 N10 H8 N H sing 0.97 N N
20 C7 H9 C H sing 1.09 N N
21 C8 H10 C H sing 1.09 N N
22 N4 H3 N H sing 0.97 N N
23 C5 H11 C H sing 1.09 N N
24 C6 H12 C H sing 1.09 N N



0VY : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VY 4frc Open in New Window Bound ligand 1 1