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BioLiP

PDB CCD ID: L81
Number of entries in BioLiP: 2
Chemical formula: C19 H20 N2 O2
InChI: InChI=1S/C19H20N2O2/c1-19(2)11-20-16-8-17(22)14(7-15(16)19)18(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,20,22H,9-11H2,1-2H3
InChIKey: ATFBTSVSJAEVMV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1(CNc2c1cc(c(c2)O)C(=O)N3Cc4ccccc4C3)C
CACTVS 3.352CC1(C)CNc2cc(O)c(cc12)C(=O)N3Cc4ccccc4C3
ACDLabs 10.04O=C(c1cc2c(cc1O)NCC2(C)C)N4Cc3ccccc3C4
Name:1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE
ChEMBL: CHEMBL1215538
ZINC: ZINC000058575992
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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