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BioLiP Library

PDB CCD ID: A1H3U
Number of entries in BioLiP: 1
Chemical formula: C19 H21 N5 O2
InChI: InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)
InChIKey: UZAUVYWHEDBLBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
OpenEye OEToolkits 2.0.7c1cc(ncc1c2ccn[nH]2)Oc3ccc(nc3)CN4CCC(CC4)O
Name:1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol;
LIPID FRAGMENT
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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