Chemical Components in the PDB

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CMW : Summary

Code

CMW

One-letter code

X

Molecule name

3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
OpenEye OEToolkits 1.5.0 3-[(4-methylphenyl)sulfonylamino]propyl N-pyridin-4-ylcarbamate

Formula

C16 H19 N3 O4 S

Formal charge

0

Molecular weight

349.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccncc2
SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2

IUPAC InChI

InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

IUPAC InChI key

ITYCDQJBLCTIID-UHFFFAOYSA-N
CMW

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned