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BioLiP

PDB CCD ID: K30
Number of entries in BioLiP: 2
Chemical formula: C25 H28 F3 N3 O2
InChI: InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChIKey: MYBGWENAVMIGMM-GIFXNVAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3ccccc3)c4cc(ccc4F)F
OpenEye OEToolkits 1.5.0C[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F
CACTVS 3.341CN1CC[CH]([CH](F)C1)N(C)C(=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F
ACDLabs 10.04FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2ccccc2)CO)C)CCN(C)C4
CACTVS 3.341CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F
Name:(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
ChEMBL: CHEMBL481931
DrugBank: DB08037
ZINC: ZINC000014209414
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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