Chemical Components in the PDB

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MS4 : Summary

Code

MS4

One-letter code

X

Molecule name

3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-chloro-2'-cyano-5'-(1H-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
OpenEye OEToolkits 1.6.1 [2-chloro-4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

Formula

C16 H12 Cl N5 O3 S

Formal charge

0

Molecular weight

389.816 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N
SMILES CACTVS 3.352 N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N
Canonical SMILES CACTVS 3.352 N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N

IUPAC InChI

InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)

IUPAC InChI key

ZUTFDMVDCHXOFA-UHFFFAOYSA-N
MS4

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned