Chemical Components in the PDB

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0XB : Summary

Code

0XB

One-letter code

X

Molecule name

N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
OpenEye OEToolkits 1.7.6 N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

Formula

C12 H7 F N4 O3

Formal charge

0

Molecular weight

274.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)Nc2ccc3nonc3c2[N+]([O-])=O
SMILES CACTVS 3.370 [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1c(Nc2cccc(F)c2)ccc3nonc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3

IUPAC InChI

InChI=1S/C12H7FN4O3/c13-7-2-1-3-8(6-7)14-10-5-4-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H

IUPAC InChI key

QMETXUTZEYHEJB-UHFFFAOYSA-N
0XB

wwPDB Information

Atom count

27 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-05

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned



0XB : 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 CAD C CAD N Y N 0 -2.622 1.589 0.273
2 CAE C CAE N Y N 0 -1.295 2.18 0.32
3 CAF C CAF N Y N 0 -0.214 1.372 0.19
4 CAG C CAG N Y N 0 2.216 0.928 -1.055
5 CAH C CAH N Y N 0 3.449 1.539 -1.162
6 CAI C CAI N Y N 0 4.527 1.056 -0.444
7 CAK C CAK N Y N 0 -2.735 0.121 0.078
8 CAL C CAL N Y N 0 -1.558 -0.635 -0.042
9 CAM C CAM N Y N 0 -0.345 -0.017 0.011
10 CAO C CAO N Y N 0 2.055 -0.171 -0.22
11 CAP C CAP N Y N 0 3.14 -0.659 0.498
12 CAQ C CAQ N Y N 0 4.373 -0.043 0.386
13 FAR F FAR N N N 0 5.429 -0.513 1.087
14 HAE H HAE N N N 0 -1.172 3.244 0.46
15 HAF H HAF N N N 0 0.774 1.807 0.224
16 HAG H HAG N N N 0 1.375 1.305 -1.62
17 HAH H HAH N N N 0 3.574 2.393 -1.811
18 HAI H HAI N N N 0 5.491 1.535 -0.53
19 HAP H HAP N N N 0 3.019 -1.515 1.144
20 HNAN H HNAN N N N 0 0.745 -1.758 -0.118
21 NAC N NAC N Y N 0 -3.871 1.97 0.351
22 NAJ N NAJ N Y N 0 -4.033 -0.07 0.084
23 NAN N NAN N N N 0 0.808 -0.79 -0.11
24 NAT N NAT N N N 1 -1.635 -2.103 -0.225
25 OAB O OAB N Y N 0 -4.59 0.998 0.241
26 OAS O OAS N N N -1 -1.645 -2.838 0.746
27 OAU O OAU N N N 0 -1.688 -2.574 -1.347



0XB : 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 NAC CAD N C doub 1.308146 N Y
2 NAC OAB N O sing 1.2140201 N Y
3 CAE CAD C C sing 1.4534163 N Y
4 CAE CAF C C doub 1.3558484 N Y
5 CAD CAK C C sing 1.4851997 N Y
6 OAB NAJ O N sing 1.2147107 N Y
7 CAF CAM C C sing 1.4065998 N Y
8 FAR CAQ F C sing 1.3518273 N N
9 CAQ CAI C C doub 1.3857911 N Y
10 CAQ CAP C C sing 1.3828554 N Y
11 CAK NAJ C N doub 1.3119912 N Y
12 CAK CAL C C sing 1.4040174 N Y
13 CAI CAH C C sing 1.382352 N Y
14 CAP CAO C C doub 1.3895657 N Y
15 CAM CAL C C doub 1.3623884 N Y
16 CAM NAN C N sing 1.3934056 N N
17 CAH CAG C C doub 1.3802388 N Y
18 CAL NAT C N sing 1.481365 N N
19 CAO CAG C C sing 1.3895851 N Y
20 CAO NAN C N sing 1.3965207 N N
21 NAT OAS N O sing 1.2178531 N N
22 NAT OAU N O doub 1.2180041 N N
23 CAH HAH C H sing 1.0798806 N N
24 CAG HAG C H sing 1.0810342 N N
25 CAI HAI C H sing 1.0798764 N N
26 CAP HAP C H sing 1.0792094 N N
27 NAN HNAN N H sing 0.9700809 N N
28 CAF HAF C H sing 1.0800579 N N
29 CAE HAE C H sing 1.0801967 N N



0XB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0XB 4gs9 Open in New Window Bound ligand 1 1