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