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BioLiP

PDB CCD ID: QHY
Number of entries in BioLiP: 4
Chemical formula: C21 H28 N6 O3
InChI: InChI=1S/C21H28N6O3/c1-2-30-18-6-4-3-5-17(18)25-11-13-27(14-12-25)21-23-15-22-20(24-21)26-9-7-16(8-10-26)19(28)29/h3-6,15-16H,2,7-14H2,1H3,(H,28,29)
InChIKey: MFDIQEKYAZCUMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(=O)O
CACTVS 3.385CCOc1ccccc1N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O
ACDLabs 12.01c1cc(c(cc1)N2CCN(CC2)c3ncnc(n3)N4CCC(CC4)C(O)=O)OCC
Name:1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid
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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