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BioLiP

PDB CCD ID: H0L
Number of entries in BioLiP: 2
Chemical formula: C24 H27 F2 N O3
InChI: InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)7-9-27(10-8-24)15-16-3-5-19(25)6-4-16/h3-6,12-13,18H,7-11,14-15H2,1-2H3/t18-/m1/s1
InChIKey: AEHZLLUTPCJFHO-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(=O)[C@H](C2)CC3(CCN(CC3)Cc4ccc(cc4)F)F
CACTVS 3.385COc1cc2C[CH](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(=O)C(C2)CC3(CCN(CC3)Cc4ccc(cc4)F)F
CACTVS 3.385COc1cc2C[C@H](CC3(F)CCN(CC3)Cc4ccc(F)cc4)C(=O)c2cc1OC
Name:(2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
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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