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BioLiP

PDB CCD ID: YEX
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N4 O
InChI: InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
InChIKey: XHMYMTXQNURDOQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4
CACTVS 3.370CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4
ACDLabs 12.01O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4
Name:5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
ChEMBL: CHEMBL1223526
ZINC: ZINC000058582638
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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