Chemical Components in the PDB

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0ON : Summary

Code

0ON

One-letter code

X

Molecule name

N-phenylpyridine-3-carboxamide

Synonyms

N-phenylnicotinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-phenylpyridine-3-carboxamide
OpenEye OEToolkits 1.7.6 N-phenylpyridine-3-carboxamide

Formula

C12 H10 N2 O

Formal charge

0

Molecular weight

198.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccccc1)c2cccnc2
SMILES CACTVS 3.370 O=C(Nc1ccccc1)c2cccnc2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)c2cccnc2
Canonical SMILES CACTVS 3.370 O=C(Nc1ccccc1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)c2cccnc2

IUPAC InChI

InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)

IUPAC InChI key

NYQXIOZBHWFCBU-UHFFFAOYSA-N
0ON

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

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned



0ON : 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 CAG C CAG N Y N 0 -2.328 -0.848 0.532
2 CAC C CAC N Y N 0 -3.686 -1.098 0.547
3 CAB C CAB N Y N 0 -4.571 -0.143 0.081
4 CAD C CAD N Y N 0 -4.1 1.065 -0.4
5 CAH C CAH N Y N 0 -2.743 1.321 -0.417
6 CAN C CAN N Y N 0 -1.851 0.364 0.05
7 NAL N NAL N N N 0 -0.477 0.623 0.04
8 CAM C CAM N N N 0 0.396 -0.382 -0.167
9 OAA O OAA N N N 0 -0.011 -1.495 -0.44
10 CAO C CAO N Y N 0 1.849 -0.133 -0.063
11 CAI C CAI N Y N 0 2.767 -1.169 -0.275
12 CAE C CAE N Y N 0 4.116 -0.882 -0.166
13 CAF C CAF N Y N 0 4.512 0.406 0.147
14 NAK N NAK N Y N 0 3.625 1.362 0.342
15 CAJ C CAJ N Y N 0 2.33 1.141 0.244
16 H1 H H1 N N N 0 -1.637 -1.593 0.899
17 H2 H H2 N N N 0 -4.057 -2.04 0.921
18 H3 H H3 N N N 0 -5.633 -0.341 0.093
19 H4 H H4 N N N 0 -4.794 1.809 -0.762
20 H5 H H5 N N N 0 -2.376 2.265 -0.792
21 H6 H H6 N N N 0 -0.152 1.526 0.181
22 H7 H H7 N N N 0 2.43 -2.166 -0.518
23 H8 H H8 N N N 0 4.853 -1.656 -0.323
24 H9 H H9 N N N 0 5.564 0.632 0.232
25 H10 H H10 N N N 0 1.635 1.951 0.406



0ON : 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 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 CAN C C doub 1.39 N Y
6 CAH CAN C C sing 1.39 N Y
7 CAN NAL C N sing 1.4 N N
8 NAL CAM N C sing 1.35 N N
9 CAM OAA C O doub 1.22 N N
10 CAM CAO C C sing 1.48 N N
11 CAJ CAO C C doub 1.4 N Y
12 CAJ NAK C N sing 1.32 N Y
13 CAO CAI C C sing 1.4 N Y
14 NAK CAF N C doub 1.32 N Y
15 CAI CAE C C doub 1.38 N Y
16 CAF CAE C C sing 1.38 N Y
17 CAG H1 C H sing 1.08 N N
18 CAC H2 C H sing 1.08 N N
19 CAB H3 C H sing 1.08 N N
20 CAD H4 C H sing 1.08 N N
21 CAH H5 C H sing 1.08 N N
22 NAL H6 N H sing 0.97 N N
23 CAI H7 C H sing 1.08 N N
24 CAE H8 C H sing 1.08 N N
25 CAF H9 C H sing 1.08 N N
26 CAJ H10 C H sing 1.08 N N



0ON : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0ON 4eh6 Open in New Window Bound ligand 1 1