Chemical Components in the PDB

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72D : Summary

Code

72D

One-letter code

X

Molecule name

4-(phenyl)-benzenesulfonamide

Synonyms

[1,1'-biphenyl]-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 [1,1'-biphenyl]-4-sulfonamide
OpenEye OEToolkits 2.0.5 4-phenylbenzenesulfonamide

Formula

C12 H11 N O2 S

Formal charge

0

Molecular weight

233.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(S(=O)(=O)N)ccc1c2ccccc2
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)

IUPAC InChI key

JVFCCRJSBNUDDU-UHFFFAOYSA-N
72D

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-15

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned