Chemical Components in the PDB

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ALW : Summary

Code

ALW

One-letter code

X

Molecule name

METHYL 5-(PROPYLSULFINYL)-1H-BENZIMIDAZOL-2-YLCARBAMATE

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl {5-[(S)-propylsulfinyl]-1H-benzimidazol-2-yl}carbamate
OpenEye OEToolkits 1.5.0 methyl N-(5-propylsulfinyl-1H-benzimidazol-2-yl)carbamate

Formula

C12 H15 N3 O3 S

Formal charge

0

Molecular weight

281.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(c2ccc1c(nc(n1)NC(=O)OC)c2)CCC
SMILES CACTVS 3.341 CCC[S](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
SMILES OpenEye OEToolkits 1.5.0 CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC
Canonical SMILES CACTVS 3.341 CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC

IUPAC InChI

InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1

IUPAC InChI key

VXTGHWHFYNYFFV-IBGZPJMESA-N
ALW

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned