Chemical Components in the PDB

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7KM : Summary

Code

7KM

One-letter code

X

Molecule name

4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
OpenEye OEToolkits 2.0.6 2-fluoranyl-3-methyl-5-phenyl-~{N}'-(phenylsulfonyl)benzohydrazide

Formula

C20 H17 F N2 O3 S

Formal charge

0

Molecular weight

384.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)cccc3
SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccc3
Canonical SMILES CACTVS 3.385 Cc1cc(cc(C(=O)NN[S](=O)(=O)c2ccccc2)c1F)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2ccccc2)c3ccccc3

IUPAC InChI

InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24)

IUPAC InChI key

PHHZKBMVRPULAW-UHFFFAOYSA-N
7KM

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-04

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned