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BioLiP

PDB CCD ID: XJG
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N O3
InChI: InChI=1S/C19H21NO3/c1-12(2)15-8-16(17(21)9-18(15)23-3)19(22)20-10-13-6-4-5-7-14(13)11-20/h4-9,12,21H,10-11H2,1-3H3
InChIKey: RFBYLLKEEZKILL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc(O)c(cc1C(C)C)C(=O)N2Cc3ccccc3C2
ACDLabs 10.04O=C(c1cc(c(OC)cc1O)C(C)C)N3Cc2ccccc2C3
OpenEye OEToolkits 1.6.1CC(C)c1cc(c(cc1OC)O)C(=O)N2Cc3ccccc3C2
Name:1,3-DIHYDROISOINDOL-2-YL-(2-HYDROXY-4-METHOXY-5-PROPAN-2-YL-PHENYL)METHANONE
ChEMBL: CHEMBL1215468
ZINC: ZINC000058575903
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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