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BioLiP

PDB CCD ID: C6K
Number of entries in BioLiP: 2
Chemical formula: C24 H27 Cl N2 O2
InChI: InChI=1S/C24H27ClN2O2/c1-29-24-19-9-12-26-23(19)21(25)15-20(24)22(28)8-7-17-10-13-27(14-11-17)16-18-5-3-2-4-6-18/h2-6,9,12,15,17,26H,7-8,10-11,13-14,16H2,1H3
InChIKey: BXNNACCQTQBSOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1c2cc[nH]c2c(cc1C(=O)CCC3CCN(CC3)Cc4ccccc4)Cl
CACTVS 3.385COc1c(cc(Cl)c2[nH]ccc12)C(=O)CCC3CCN(CC3)Cc4ccccc4
Name:1-(7-chloranyl-4-methoxy-1~{H}-indol-5-yl)-3-[1-(phenylmethyl)piperidin-4-yl]propan-1-one
ChEMBL: CHEMBL4526050
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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