Chemical Components in the PDB

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0VZ : Summary

Code

0VZ

One-letter code

X

Molecule name

ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2Z,4R)-2-(sulfamoylimino)-1,3-thiazolidine-4-carboxylate
OpenEye OEToolkits 1.7.6 ethyl (2Z,4R)-2-sulfamoylimino-1,3-thiazolidine-4-carboxylate

Formula

C6 H11 N3 O4 S2

Formal charge

0

Molecular weight

253.299 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(/N=C1\SCC(C(=O)OCC)N1)N
SMILES CACTVS 3.370 CCOC(=O)[CH]1CSC(N1)=N[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)C1CSC(=NS(=O)(=O)N)N1
Canonical SMILES CACTVS 3.370 CCOC(=O)[C@@H]1CSC(N1)=N[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOC(=O)[C@@H]1CS/C(=N\S(=O)(=O)N)/N1

IUPAC InChI

InChI=1S/C6H11N3O4S2/c1-2-13-5(10)4-3-14-6(8-4)9-15(7,11)12/h4H,2-3H2,1H3,(H,8,9)(H2,7,11,12)/t4-/m0/s1

IUPAC InChI key

JQTAIDJUEICDHW-BYPYZUCNSA-N
0VZ

wwPDB Information

Atom count

26 (15 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

2013-06-28

Status

Released

Obsoleted

Not Assigned



0VZ : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C11 N N N 0 2.629 -0.338 -0.148
2 C14 C C14 N N N 0 4.904 -0.709 0.457
3 C15 C C15 N N N 0 6.284 -0.085 0.24
4 C2 C C2 N N N 0 -0.786 -0.106 -0.495
5 C5 C C5 R N N 0 1.534 0.429 -0.843
6 C6 C C6 N N N 0 1.162 1.649 0.0060
7 H1 H H1 N N N 0 4.9 -1.727 0.068
8 H10 H H10 N N N 0 -5.189 -1.478 0.448
9 H11 H H11 N N N 0 -4.443 -1.86 -1.008
10 H2 H H2 N N N 0 4.676 -0.726 1.523
11 H3 H H3 N N N 0 7.036 -0.676 0.762
12 H4 H H4 N N N 0 6.511 -0.068 -0.826
13 H5 H H5 N N N 0 6.287 0.933 0.629
14 H6 H H6 N N N 0 0.496 -1.263 -1.574
15 H7 H H7 N N N 0 1.9 0.769 -1.812
16 H8 H H8 N N N 0 1.317 2.568 -0.559
17 H9 H H9 N N N 0 1.745 1.664 0.927
18 N3 N N3 N N N 0 -1.89 -0.793 -0.592
19 N4 N N4 N N N 0 0.405 -0.45 -1.052
20 N8 N N8 N N N 0 -4.466 -1.346 -0.186
21 O10 O O10 N N N 0 -3.636 0.951 -0.54
22 O12 O O12 N N N 0 2.361 -1.328 0.492
23 O13 O O13 N N N 0 3.901 0.078 -0.238
24 O9 O O9 N N N 0 -3.039 -0.305 1.537
25 S1 S S1 N N N 0 -0.605 1.421 0.376
26 S7 S S7 N N N 0 -3.273 -0.245 0.137



0VZ : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 O13 C O sing 1.45 N N
2 C14 C15 C C sing 1.53 N N
3 O13 C11 O C sing 1.34 N N
4 C11 C5 C C sing 1.51 N N
5 C11 O12 C O doub 1.21 N N
6 C5 C6 C C sing 1.53 N N
7 C5 N4 C N sing 1.45 N N
8 C6 S1 C S sing 1.82 N N
9 N4 C2 N C sing 1.36 N N
10 S1 C2 S C sing 1.77 N N
11 C2 N3 C N doub 1.3 N N
12 N3 S7 N S sing 1.66 N N
13 N8 S7 N S sing 1.66 N N
14 O9 S7 O S doub 1.42 N N
15 S7 O10 S O doub 1.42 N N
16 C14 H1 C H sing 1.09 N N
17 C14 H2 C H sing 1.09 N N
18 C15 H3 C H sing 1.09 N N
19 C15 H4 C H sing 1.09 N N
20 C15 H5 C H sing 1.09 N N
21 N4 H6 N H sing 0.97 N N
22 C5 H7 C H sing 1.09 N N
23 C6 H8 C H sing 1.09 N N
24 C6 H9 C H sing 1.09 N N
25 N8 H10 N H sing 0.97 N N
26 N8 H11 N H sing 0.97 N N



0VZ : Used in PDB Entries

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