Chemical Components in the PDB

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1CS : Summary

Code

1CS

One-letter code

X

Molecule name

1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 2-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide
OpenEye OEToolkits 1.5.0 3-(2-chlorophenyl)sulfonyl-1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

Formula

C12 H12 Cl N5 O4 S

Formal charge

0

Molecular weight

357.773 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
SMILES CACTVS 3.341 COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1
SMILES OpenEye OEToolkits 1.5.0 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl
Canonical SMILES CACTVS 3.341 COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl

IUPAC InChI

InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

IUPAC InChI key

VJYIFXVZLXQVHO-UHFFFAOYSA-N
1CS

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned