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BioLiP

PDB CCD ID: 0XG
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N4 O4 S
InChI: InChI=1S/C19H18N4O4S/c1-23(2)17(24)11-4-6-13(7-5-11)21-19-20-9-14(16(22-19)27-3)15-8-12(10-28-15)18(25)26/h4-10H,1-3H3,(H,25,26)(H,20,21,22)
InChIKey: HXQTUKJNZNLOBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)C(=O)c1ccc(cc1)Nc2ncc(c(n2)OC)c3cc(cs3)C(=O)O
ACDLabs 12.01O=C(N(C)C)c1ccc(cc1)Nc2ncc(c(OC)n2)c3scc(C(=O)O)c3
CACTVS 3.370COc1nc(Nc2ccc(cc2)C(=O)N(C)C)ncc1c3scc(c3)C(O)=O
Name:5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid
ChEMBL: CHEMBL4228242
ZINC: ZINC000098207889
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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