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BioLiP

PDB CCD ID: F99
Number of entries in BioLiP: 2
Chemical formula: C16 H20 Cl N3 O2
InChI: InChI=1S/C16H20ClN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,13,15,18,22H,2-3,6-8H2,1H3/t13-,15+/m1/s1
InChIKey: QGJXLDZCSUOUAE-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1ncn2CC(=O)C[C@@H]3[C@H](CCCN3)O)Cl
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1ncn2CC(=O)CC3C(CCCN3)O)Cl
CACTVS 3.385Cc1c(Cl)ccc2n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12
CACTVS 3.385Cc1c(Cl)ccc2n(CC(=O)C[CH]3NCCC[CH]3O)cnc12
Name:1-(5-chloranyl-4-methyl-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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