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BioLiP

PDB CCD ID: 8F2
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N2 O5 S
InChI: InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m1/s1
InChIKey: UBKCMPKCMMEDIG-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c4ccccc4
Name:(R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide
ChEMBL: CHEMBL4068642
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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