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BioLiP Library

PDB CCD ID: 9LO
Number of entries in BioLiP: 0
Chemical formula: C12 H12 N6 O4
InChI: InChI=1S/C12H12N6O4/c13-8-7(9(19)18-11(14)17-8)16-12(22)15-6-3-1-5(2-4-6)10(20)21/h1-4H,(H,20,21)(H2,15,16,22)(H5,13,14,17,18,19)
InChIKey: PYZLZAMQAFSOFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(O)=O)C(=O)N1)N
ACDLabs 12.01O=C2C(NC(=O)Nc1ccc(C(=O)O)cc1)=C(N=C(N)N2)N
Name:4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]benzoic acid
ChEMBL: CHEMBL3622700
ZINC: ZINC000098208619
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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