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BioLiP

PDB CCD ID: E1B
Number of entries in BioLiP: 1
Chemical formula: C20 H12 N4 O2
InChI: InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
InChIKey: HJGFPNFAFSFDNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24
ACDLabs 12.01O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
OpenEye OEToolkits 1.7.0C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O
Name:5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
ChEMBL: CHEMBL1682283
ZINC: ZINC000043195792
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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