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BioLiP

PDB CCD ID: O3T
Number of entries in BioLiP: 1
Chemical formula: C21 H26 Cl2 F2 N2 O3
InChI: InChI=1S/C21H26Cl2F2N2O3/c22-13-18(28)26-14-15-5-11-27(12-6-15)19(29)20(7-9-21(24,25)10-8-20)30-17-3-1-16(23)2-4-17/h1-4,15H,5-14H2,(H,26,28)
InChIKey: QAGCXBDXMLEBAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
CACTVS 3.385FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl
Name:2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide
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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