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BioLiP

PDB CCD ID: K8M
Number of entries in BioLiP: 1
Chemical formula: C24 H19 Cl F3 N3 O2
InChI: InChI=1S/C24H19ClF3N3O2/c25-19-1-3-21(4-2-19)30-22(32)18-12-24(27,28)14-31(13-18)23(33)17-9-16(10-20(26)11-17)15-5-7-29-8-6-15/h1-11,18H,12-14H2,(H,30,32)/t18-/m1/s1
InChIKey: BEDJWRJGMARXLZ-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl
ACDLabs 12.01c4c(NC(=O)C1CC(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)ccc(c4)Cl
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)C2CC(CN(C2)C(=O)c3cc(cc(c3)F)c4ccncc4)(F)F)Cl
CACTVS 3.385Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[CH](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4
CACTVS 3.385Fc1cc(cc(c1)c2ccncc2)C(=O)N3C[C@@H](CC(F)(F)C3)C(=O)Nc4ccc(Cl)cc4
Name:(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-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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