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BioLiP

PDB CCD ID: TMJ
Number of entries in BioLiP: 3
Chemical formula: C15 H15 Cl N2 O2 S
InChI: InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
InChIKey: UVSIFVBCHJEYJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl
CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1
ACDLabs 10.04Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3
Name:N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
ChEMBL: CHEMBL286497
DrugBank: DB08631
ZINC: ZINC000013766750
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)(download the PDF file).
  • 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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