Chemical Components in the PDB

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9NW : Summary

Code

9NW

One-letter code

X

Molecule name

2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,5-bis(chloranyl)-~{N}-[[5-[(cyclohexylamino)methyl]-2~{H}-1,2,3-triazol-4-yl]methyl]benzenesulfonamide

Formula

C16 H21 Cl2 N5 O2 S

Formal charge

0

Molecular weight

418.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(Cl)c(c1)[S](=O)(=O)NCc2n[nH]nc2CNC3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)S(=O)(=O)NCc2c(n[nH]n2)CNC3CCCCC3)Cl

IUPAC InChI

InChI=1S/C16H21Cl2N5O2S/c17-11-6-7-13(18)16(8-11)26(24,25)20-10-15-14(21-23-22-15)9-19-12-4-2-1-3-5-12/h6-8,12,19-20H,1-5,9-10H2,(H,21,22,23)

IUPAC InChI key

PCXZDLJIMDEVAZ-UHFFFAOYSA-N
9NW

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-13

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned