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BioLiP

PDB CCD ID: 1CS
Number of entries in BioLiP: 5
Chemical formula: C12 H12 Cl N5 O4 S
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)
InChIKey: VJYIFXVZLXQVHO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl
CACTVS 3.341COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1
Name:1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA
ChEMBL: CHEMBL1229721
ZINC: ZINC000000902231
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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