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BioLiP

PDB CCD ID: K8S
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl F2 N2 O3
InChI: InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)/t17-/m0/s1
InChIKey: PMTPYUTZAJWGPE-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC1(F)C[C@@H](CN(C1)C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N2CC(CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco4
ACDLabs 12.01c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2occc2)c3)=O)ccc(c4)Cl
CACTVS 3.385FC1(F)C[CH](CN(C1)C(=O)c2cccc(c2)c3occc3)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)C(=O)Nc3ccc(cc3)Cl)c4ccco4
Name:(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
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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