Chemical Components in the PDB

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KOB : Summary

Code

KOB

One-letter code

X

Molecule name

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
OpenEye OEToolkits 1.7.6 1-[(2,4-dinitrophenyl)amino]-3-(4-fluorophenyl)thiourea

Formula

C13 H10 F N5 O4 S

Formal charge

0

Molecular weight

351.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=S)NNc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O
SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F
Canonical SMILES CACTVS 3.370 [O-][N+](=O)c1ccc(NNC(=S)Nc2ccc(F)cc2)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=S)NNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])F

IUPAC InChI

InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)

IUPAC InChI key

XAWWYTYFOCONCK-UHFFFAOYSA-N
KOB

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-29

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



KOB : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C13 N Y N 0 -4.247 0.566 -0.827
2 C12 C C12 N Y N 0 -5.62 0.446 -0.915
3 C11 C C11 N Y N 0 -6.289 -0.469 -0.12
4 F11 F F11 N N N 0 -7.632 -0.585 -0.208
5 C10 C C10 N Y N 0 -5.582 -1.266 0.765
6 C9 C C9 N Y N 0 -4.209 -1.149 0.857
7 C8 C C8 N Y N 0 -3.537 -0.232 0.061
8 N8 N N8 N N N 0 -2.145 -0.112 0.152
9 C7 C C7 N N N 0 -1.57 1.106 0.12
10 S7 S S7 N N N 0 -2.545 2.513 0.116
11 N7 N N7 N N N 0 -0.227 1.217 0.091
12 N6 N N6 N N N 0 0.571 0.066 0.094
13 C6 C C6 N Y N 0 1.963 0.181 0.065
14 C5 C C5 N Y N 0 2.56 1.434 0.129
15 C4 C C4 N Y N 0 3.936 1.543 0.1
16 C3 C C3 N Y N 0 4.72 0.408 0.0070
17 N3 N N3 N N N 1 6.195 0.53 -0.03
18 O3B O O3B N N N -1 6.886 -0.469 -0.116
19 O3A O O3A N N N 0 6.716 1.629 0.026
20 C2 C C2 N Y N 0 4.129 -0.841 -0.057
21 C1 C C1 N Y N 0 2.753 -0.958 -0.023
22 N1 N N1 N N N 1 2.122 -2.295 -0.091
23 O1B O O1B N N N -1 1.132 -2.536 0.576
24 O1A O O1A N N N 0 2.592 -3.155 -0.815
25 HE1 H HE1 N N N 0 -6.106 -1.979 1.385
26 HE2 H HE2 N N N 0 -6.172 1.067 -1.605
27 HD2 H HD2 N N N 0 -3.725 1.277 -1.45
28 HD1 H HD1 N N N 0 -3.659 -1.771 1.548
29 HAD H HAD N N N 0 -1.594 -0.906 0.238
30 HAC H HAC N N N 0 0.187 2.094 0.068
31 HAB H HAB N N N 0 0.157 -0.811 0.117
32 H5 H H5 N N N 0 1.948 2.321 0.201
33 H4 H H4 N N N 0 4.4 2.517 0.149
34 H2 H H2 N N N 0 4.745 -1.725 -0.129



KOB : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3B N3 O N sing 1.22 N N
2 O3A N3 O N doub 1.22 N N
3 N3 C3 N C sing 1.48 N N
4 C3 C2 C C doub 1.38 N Y
5 C3 C4 C C sing 1.38 N Y
6 C2 C1 C C sing 1.38 N Y
7 C4 C5 C C doub 1.38 N Y
8 O1A N1 O N doub 1.22 N N
9 C1 N1 C N sing 1.48 N N
10 C1 C6 C C doub 1.39 N Y
11 C5 C6 C C sing 1.39 N Y
12 N1 O1B N O sing 1.22 N N
13 C6 N6 C N sing 1.4 N N
14 C13 C12 C C doub 1.38 N Y
15 C13 C8 C C sing 1.39 N Y
16 N6 N7 N N sing 1.4 N N
17 C12 C11 C C sing 1.38 N Y
18 N8 C8 N C sing 1.4 N N
19 N8 C7 N C sing 1.35 N N
20 C8 C9 C C doub 1.39 N Y
21 N7 C7 N C sing 1.35 N N
22 C11 F11 C F sing 1.35 N N
23 C11 C10 C C doub 1.39 N Y
24 C7 S7 C S doub 1.71 N N
25 C9 C10 C C sing 1.38 N Y
26 C12 HE2 C H sing 1.08 N N
27 C10 HE1 C H sing 1.08 N N
28 C13 HD2 C H sing 1.08 N N
29 C9 HD1 C H sing 1.08 N N
30 N8 HAD N H sing 0.97 N N
31 N7 HAC N H sing 0.97 N N
32 N6 HAB N H sing 0.97 N N
33 C5 H5 C H sing 1.08 N N
34 C4 H4 C H sing 1.08 N N
35 C2 H2 C H sing 1.08 N N



KOB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KOB 2lwi Open in New Window Bound ligand 1 1