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BioLiP

PDB CCD ID: DT7
Number of entries in BioLiP: 2
Chemical formula: C11 H16 N2 O4 S
InChI: InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15)
InChIKey: YDCHIXAESCPAOW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N
ACDLabs 11.02O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2
Name:6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide
ChEMBL: CHEMBL1089044
ZINC: ZINC000036924410
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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