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BioLiP

PDB CCD ID: F96
Number of entries in BioLiP: 2
Chemical formula: C21 H22 F N3 O2
InChI: InChI=1S/C21H22FN3O2/c22-16-4-1-3-14(9-16)15-6-7-18-20(10-15)25(13-24-18)12-17(26)11-19-21(27)5-2-8-23-19/h1,3-4,6-7,9-10,13,19,21,23,27H,2,5,8,11-12H2/t19-,21+/m1/s1
InChIKey: VQOVGCNWRLIDFU-CTNGQTDRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)C[C@@H]4[C@H](CCCN4)O
CACTVS 3.385O[C@H]1CCCN[C@@H]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)c2ccc3c(c2)n(cn3)CC(=O)CC4C(CCCN4)O
CACTVS 3.385O[CH]1CCCN[CH]1CC(=O)Cn2cnc3ccc(cc23)c4cccc(F)c4
Name:1-[6-(3-fluorophenyl)benzimidazol-1-yl]-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-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).
  • 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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