Chemical Components in the PDB

pdbe.org/chem
spacer

0OK : Summary

Code

0OK

One-letter code

X

Molecule name

3-phenylquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenylquinazolin-4(3H)-one
OpenEye OEToolkits 1.7.6 3-phenylquinazolin-4-one

Formula

C14 H10 N2 O

Formal charge

0

Molecular weight

222.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3ccccc3N=CN1c2ccccc2
SMILES CACTVS 3.370 O=C1N(C=Nc2ccccc12)c3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N2C=Nc3ccccc3C2=O
Canonical SMILES CACTVS 3.370 O=C1N(C=Nc2ccccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)N2C=Nc3ccccc3C2=O

IUPAC InChI

InChI=1S/C14H10N2O/c17-14-12-8-4-5-9-13(12)15-10-16(14)11-6-2-1-3-7-11/h1-10H

IUPAC InChI key

WAIHFZPSLVDBRV-UHFFFAOYSA-N
0OK

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned



0OK : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C CAB N Y N 0 -4.633 -0.195 0.022
2 CAC C CAC N Y N 0 -3.886 -0.73 -1.012
3 CAD C CAD N Y N 0 -4.012 0.525 1.026
4 CAE C CAE N Y N 0 4.476 0.113 -0.0080
5 CAF C CAF N Y N 0 4.04 -1.189 0.207
6 CAG C CAG N Y N 0 -2.517 -0.547 -1.044
7 CAH C CAH N Y N 0 -2.644 0.712 1.0
8 CAI C CAI N Y N 0 3.575 1.139 -0.181
9 CAJ C CAJ N Y N 0 2.694 -1.478 0.251
10 CAK C CAK N N N 0 0.0090 1.602 -0.268
11 CAM C CAM N Y N 0 -1.891 0.176 -0.036
12 CAN C CAN N N N 0 0.317 -0.702 0.121
13 CAO C CAO N Y N 0 2.205 0.871 -0.14
14 CAP C CAP N Y N 0 1.765 -0.454 0.079
15 H1 H H1 N N N 0 -1.934 -0.968 -1.849
16 H10 H H10 N N N 0 2.361 -2.492 0.417
17 H2 H H2 N N N 0 -4.373 -1.291 -1.795
18 H3 H H3 N N N 0 -5.703 -0.339 0.044
19 H4 H H4 N N N 0 -4.598 0.941 1.832
20 H5 H H5 N N N 0 -2.16 1.274 1.785
21 H6 H H6 N N N 0 -0.678 2.424 -0.406
22 H7 H H7 N N N 0 3.926 2.147 -0.348
23 H8 H H8 N N N 0 5.535 0.322 -0.04
24 H9 H H9 N N N 0 4.763 -1.98 0.34
25 NAL N NAL N N N 0 1.283 1.852 -0.306
26 NAQ N NAQ N N N 0 -0.503 0.359 -0.063
27 OAA O OAA N N N 0 -0.127 -1.819 0.311



0OK : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAC C C doub 1.38 N Y
2 CAB CAD C C sing 1.38 N Y
3 CAC CAG C C sing 1.38 N Y
4 CAD CAH C C doub 1.38 N Y
5 CAG CAM C C doub 1.39 N Y
6 CAH CAM C C sing 1.39 N Y
7 CAM NAQ C N sing 1.4 N N
8 NAQ CAK N C sing 1.36 N N
9 NAQ CAN N C sing 1.35 N N
10 CAK NAL C N doub 1.3 N N
11 OAA CAN O C doub 1.22 N N
12 CAN CAP C C sing 1.47 N N
13 NAL CAO N C sing 1.36 N N
14 CAP CAO C C doub 1.41 N Y
15 CAP CAJ C C sing 1.39 N Y
16 CAO CAI C C sing 1.4 N Y
17 CAJ CAF C C doub 1.38 N Y
18 CAI CAE C C doub 1.38 N Y
19 CAF CAE C C sing 1.39 N Y
20 CAG H1 C H sing 1.08 N N
21 CAC H2 C H sing 1.08 N N
22 CAB H3 C H sing 1.08 N N
23 CAD H4 C H sing 1.08 N N
24 CAH H5 C H sing 1.08 N N
25 CAK H6 C H sing 1.08 N N
26 CAI H7 C H sing 1.08 N N
27 CAE H8 C H sing 1.08 N N
28 CAF H9 C H sing 1.08 N N
29 CAJ H10 C H sing 1.08 N N



0OK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OK 4eh2 Open in New Window Bound ligand 1 1