Chemical Components in the PDB

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9O8 : Summary

Code

9O8

One-letter code

X

Molecule name

[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate

Formula

C12 H14 N4 O4 S

Formal charge

0

Molecular weight

310.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2
Canonical SMILES CACTVS 3.385 CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2

IUPAC InChI

InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)

IUPAC InChI key

GXBLONJHQVMAJA-UHFFFAOYSA-N
9O8

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-15

Last modified at

2020-08-28

Status

Released

Obsoleted

Not Assigned