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BioLiP

PDB CCD ID: A92
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N4 O
InChI: InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)/t15-/m0/s1
InChIKey: LGVIXHMVSRYWJL-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4)C(=O)N
CACTVS 3.352NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[CH]4CCCCN4
CACTVS 3.352NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[C@@H]4CCCCN4
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N
Name:2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide
ChEMBL: CHEMBL1089125
ZINC: ZINC000049066661
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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