1CS

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

Created:	2004-07-01
Last modified:	2011-06-04

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2 entries where 1CS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of 1CS

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Chemical Component Summary
Name	1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA
Systematic Name (OpenEye OEToolkits)	3-(2-chlorophenyl)sulfonyl-1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
Formula	C₁₂ H₁₂ Cl N₅ O₄ S
Molecular Weight	357.773
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	VJYIFXVZLXQVHO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	47491, 5825479
ChEMBL	CHEMBL1229721
ChEBI	CHEBI:3652

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.