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BioLiP

PDB CCD ID: EAR
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl N3 O3
InChI: InChI=1S/C17H16ClN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
InChIKey: RLGJDVZNHWILQI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
OpenEye OEToolkits 2.0.7CCOC(=O)CN1c2nc(cn2C(=O)C=C1C)c3ccc(cc3)Cl
Name:ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate
ChEMBL: CHEMBL4529959
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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