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BioLiP

PDB CCD ID: E20
Number of entries in BioLiP: 7
Chemical formula: C24 H29 N O3
InChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
InChIKey: ADEBPBSSDYVVLD-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)C(=O)C(C2)CC3CCN(CC3)Cc4ccccc4
OpenEye OEToolkits 1.5.0COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccccc4
ACDLabs 10.04O=C2c1cc(OC)c(OC)cc1CC2CC4CCN(Cc3ccccc3)CC4
CACTVS 3.341COc1cc2C[CH](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
CACTVS 3.341COc1cc2C[C@@H](CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
Name:1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE;
E2020
ChEMBL: CHEMBL107316
DrugBank: DB07701
ZINC: ZINC000000897251
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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