Chemical Components in the PDB

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0VV : Summary

Code

0VV

One-letter code

X

Molecule name

N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2E)-3,4-dihydroquinazolin-2(1H)-ylidene]sulfuric diamide
OpenEye OEToolkits 1.7.6 (2E)-2-sulfamoylimino-3,4-dihydro-1H-quinazoline

Formula

C8 H10 N4 O2 S

Formal charge

0

Molecular weight

226.256 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(/N=C2/Nc1c(cccc1)CN2)N
SMILES CACTVS 3.370 N[S](=O)(=O)N=C1NCc2ccccc2N1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CNC(=NS(=O)(=O)N)N2
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)N=C1NCc2ccccc2N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CN/C(=N\S(=O)(=O)N)/N2

IUPAC InChI

InChI=1S/C8H10N4O2S/c9-15(13,14)12-8-10-5-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H2,9,13,14)(H2,10,11,12)

IUPAC InChI key

NQQBFHZTZMKZCO-UHFFFAOYSA-N
0VV

wwPDB Information

Atom count

25 (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



0VV : Atoms of Molecule

Total Number of Atoms: 25
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 4.477 0.518 0.363
2 C10 C C10 N N N 0 -0.349 -0.491 -0.342
3 C2 C C2 N Y N 0 4.382 -0.859 0.273
4 C3 C C3 N Y N 0 3.159 -1.451 0.031
5 C4 C C4 N Y N 0 2.024 -0.664 -0.123
6 C5 C C5 N Y N 0 2.119 0.716 -0.024
7 C6 C C6 N Y N 0 3.349 1.303 0.215
8 C8 C C8 N N N 0 0.901 1.594 -0.167
9 H1 H H1 N N N 0 5.434 0.981 0.554
10 H10 H H10 N N N 0 -4.959 -0.455 0.805
11 H11 H H11 N N N 0 -0.777 1.207 -1.443
12 H2 H H2 N N N 0 5.264 -1.47 0.393
13 H3 H H3 N N N 0 3.084 -2.526 -0.04
14 H4 H H4 N N N 0 0.592 1.951 0.815
15 H5 H H5 N N N 0 1.14 2.446 -0.804
16 H6 H H6 N N N 0 3.428 2.378 0.289
17 H7 H H7 N N N 0 0.74 -2.223 -0.608
18 H9 H H9 N N N 0 -3.946 -1.787 0.95
19 N11 N N11 N N N 0 -1.492 -0.951 0.083
20 N13 N N13 N N N 0 -4.082 -0.858 0.706
21 N7 N N7 N N N 0 0.792 -1.278 -0.393
22 N9 N N9 N N N 0 -0.192 0.82 -0.773
23 O14 O O14 N N N 0 -2.549 1.036 1.096
24 O15 O O15 N N N 0 -3.134 0.339 -1.232
25 S12 S S12 N N N 0 -2.819 0.038 0.12



0VV : 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 O15 S12 O S doub 1.42 N N
2 O14 S12 O S doub 1.42 N N
3 S12 N11 S N sing 1.66 N N
4 S12 N13 S N sing 1.66 N N
5 N11 C10 N C doub 1.3 N N
6 N9 C10 N C sing 1.39 N N
7 N9 C8 N C sing 1.47 N N
8 C10 N7 C N sing 1.39 N N
9 N7 C4 N C sing 1.4 N N
10 C2 C3 C C doub 1.38 N Y
11 C2 C1 C C sing 1.38 N Y
12 C3 C4 C C sing 1.39 N Y
13 C1 C6 C C doub 1.38 N Y
14 C4 C5 C C doub 1.39 N Y
15 C6 C5 C C sing 1.38 N Y
16 C5 C8 C C sing 1.51 N N
17 C1 H1 C H sing 1.08 N N
18 C2 H2 C H sing 1.08 N N
19 C3 H3 C H sing 1.08 N N
20 C8 H4 C H sing 1.09 N N
21 C8 H5 C H sing 1.09 N N
22 C6 H6 C H sing 1.08 N N
23 N7 H7 N H sing 0.97 N N
24 N13 H9 N H sing 0.97 N N
25 N13 H10 N H sing 0.97 N N
26 N9 H11 N H sing 0.97 N N



0VV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VV 4fvo Open in New Window Bound ligand 2 1