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BioLiP

PDB CCD ID: 4KB
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N2 O5 S
InChI: InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)
InChIKey: IPKFBGPSWRSLEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N2CCc3cc(c(cc3C2)O)O)S(=O)(=O)N
ACDLabs 12.01c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N)=O)=O)CC3)O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3C2
Name:4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide
ChEMBL: CHEMBL3613777
ZINC: ZINC000263620563
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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