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BioLiP

PDB CCD ID: U06
Number of entries in BioLiP: 8
Chemical formula: C23 H22 N4 O3
InChI: InChI=1S/C23H22N4O3/c1-3-19-18(21(24)27-23(25)26-19)6-4-5-17-13-16(11-12-20(17)30-2)14-7-9-15(10-8-14)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)c3ccc(cc3)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1C#CCc2cc(ccc2OC)c3ccc(cc3)C(O)=O
Name:4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid;
3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-biphenyl]-4-carboxylic acid;
UCP1106
ChEMBL: CHEMBL3827532
ZINC: ZINC000584905708
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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