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BioLiP

PDB CCD ID: S36
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N O3
InChI: InChI=1S/C19H21NO3/c1-12(2)15-9-16(18(22)10-17(15)21)19(23)20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10,12,21-22H,7-8,11H2,1-2H3
InChIKey: ZBQGGHXOKIRSAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2
ACDLabs 12.01O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3
CACTVS 3.385CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2
Name:3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
ZINC: ZINC000043132782
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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