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BioLiP

PDB CCD ID: A1IA8
Number of entries in BioLiP: 2
Chemical formula: C19 H13 N3 O4
InChI: InChI=1S/C19H13N3O4/c20-10-9-11-5-7-12(8-6-11)13-3-1-2-4-14(13)17-21-15(19(25)26)16(23)18(24)22-17/h1-8,23H,9H2,(H,25,26)(H,21,22,24)
InChIKey: DQXZBDKWVUQVCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2ccc(cc2)CC#N)C3=NC(=C(C(=O)N3)O)C(=O)O
CACTVS 3.385OC(=O)C1=C(O)C(=O)NC(=N1)c2ccccc2c3ccc(CC#N)cc3
Name:2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic 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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