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BioLiP

PDB CCD ID: U8I
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N4 O2
InChI: InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKey: HYEFEHCIXMVHSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3ccc(cc3)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O
Name:4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic 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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