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BioLiP

PDB CCD ID: YBS
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O2
InChI: InChI=1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
InChIKey: XKUZMIUSBMCVPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O
CACTVS 3.385OC1(CCN(CC1)C(=O)c2cccnc2c3ccncc3)Cc4ccccc4
Name:[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone
ChEMBL: CHEMBL4298172
DrugBank: DB16987
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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