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BioLiP

PDB CCD ID: A1LZT
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N4 O4
InChI: InChI=1S/C22H24N4O4/c1-2-18-19(20(23)26-22(24)25-18)30-13-3-12-29-17-10-8-15(9-11-17)14-4-6-16(7-5-14)21(27)28/h4-11H,2-3,12-13H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKey: ORJSMNCGGWKWPM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccc(cc2)c3ccc(cc3)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccc(cc2)c3ccc(cc3)C(O)=O
Name:4-[4-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]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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