Chemical Components in the PDB

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0X2 : Summary

Code

0X2

One-letter code

X

Molecule name

2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
OpenEye OEToolkits 1.7.6 2,6-bis(chloranyl)-N-(6-oxidanylidene-3H-pyridin-4-yl)benzamide

Formula

C12 H8 Cl2 N2 O2

Formal charge

0

Molecular weight

283.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N=CCC(NC(=O)c1c(Cl)cccc1Cl)=C2
SMILES CACTVS 3.370 Clc1cccc(Cl)c1C(=O)NC2=CC(=O)N=CC2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)NC2=CC(=O)N=CC2)Cl
Canonical SMILES CACTVS 3.370 Clc1cccc(Cl)c1C(=O)NC2=CC(=O)N=CC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)NC2=CC(=O)N=CC2)Cl

IUPAC InChI

InChI=1S/C12H8Cl2N2O2/c13-8-2-1-3-9(14)11(8)12(18)16-7-4-5-15-10(17)6-7/h1-3,5-6H,4H2,(H,16,18)

IUPAC InChI key

HKIJJBMBTHKEPC-UHFFFAOYSA-N
0X2

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-17

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned



0X2 : 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 C1 C C1 N Y N 0 4.425 -0.166 -0.618
2 C10 C C10 N N N 0 -3.896 0.09 1.504
3 C11 C C11 N N N 0 -4.279 -0.019 -0.774
4 C12 C C12 N N N 0 -2.917 0.0090 -1.143
5 C2 C C2 N Y N 0 3.696 -1.326 -0.423
6 C3 C C3 N Y N 0 2.361 -1.257 -0.079
7 C4 C C4 N Y N 0 1.746 -0.01 0.073
8 C5 C C5 N Y N 0 2.489 1.156 -0.126
9 C6 C C6 N Y N 0 3.823 1.071 -0.47
10 C7 C C7 N N N 0 0.317 0.072 0.435
11 C8 C C8 N N N 0 -1.952 0.077 -0.197
12 C9 C C9 N N N 0 -2.404 0.121 1.25
13 CL1 CL CL1 N N N 0 1.736 2.71 0.059
14 CL2 CL CL2 N N N 0 1.448 -2.713 0.165
15 H1 H H1 N N N 0 4.399 1.971 -0.624
16 H2 H H2 N N N 0 -1.954 -0.726 1.768
17 H3 H H3 N N N 0 -2.01 1.033 1.697
18 H4 H H4 N N N 0 -4.282 0.121 2.512
19 H5 H H5 N N N 0 -2.643 -0.025 -2.188
20 H6 H H6 N N N 0 -0.358 0.151 -1.464
21 H7 H H7 N N N 0 4.173 -2.288 -0.54
22 H8 H H8 N N N 0 5.469 -0.227 -0.888
23 N1 N N1 N N N 0 -0.622 0.106 -0.532
24 N2 N N2 N N N 0 -4.701 0.023 0.495
25 O1 O O1 N N N 0 -0.013 0.11 1.604
26 O2 O O2 N N N 0 -5.115 -0.081 -1.658



0X2 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 N2 C N doub 1.29 N N
2 C10 C9 C C sing 1.51 N N
3 CL1 C5 CL C sing 1.74 N N
4 N2 C11 N C sing 1.34 N N
5 C9 C8 C C sing 1.52 N N
6 C11 O2 C O doub 1.22 N N
7 C11 C12 C C sing 1.41 N N
8 C8 C12 C C doub 1.35 N N
9 C8 N1 C N sing 1.37 N N
10 C5 C6 C C doub 1.38 N Y
11 C5 C4 C C sing 1.4 N Y
12 N1 C7 N C sing 1.35 N N
13 C6 C1 C C sing 1.38 N Y
14 C7 O1 C O doub 1.22 N N
15 C7 C4 C C sing 1.48 N N
16 C4 C3 C C doub 1.4 N Y
17 C1 C2 C C doub 1.38 N Y
18 C3 C2 C C sing 1.38 N Y
19 C3 CL2 C CL sing 1.74 N N
20 C6 H1 C H sing 1.08 N N
21 C9 H2 C H sing 1.09 N N
22 C9 H3 C H sing 1.09 N N
23 C10 H4 C H sing 1.08 N N
24 C12 H5 C H sing 1.08 N N
25 N1 H6 N H sing 0.97 N N
26 C2 H7 C H sing 1.08 N N
27 C1 H8 C H sing 1.08 N N



0X2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0X2 4gfm Open in New Window Bound ligand 1 1
0X2 4gfo Open in New Window Bound ligand 1 1