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BioLiP

PDB CCD ID: 1LG
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl2 N3 O4 S2
InChI: InChI=1S/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)
InChIKey: JMCVGASJAJMFPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N
CACTVS 3.341Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4
ACDLabs 10.04O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4
Name:2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE
ChEMBL: CHEMBL327236
ZINC: ZINC000000862376
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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