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BioLiP Library

PDB CCD ID: A42
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl N5 O3
InChI: InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
InChIKey: URQYPXQXSVUVRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04N#Cc1ncc(nc1)NC(=O)Nc2cc(Cl)c(OC)cc2OC
OpenEye OEToolkits 1.5.0COc1cc(c(cc1NC(=O)Nc2cnc(cn2)C#N)Cl)OC
CACTVS 3.341COc1cc(OC)c(NC(=O)Nc2cnc(cn2)C#N)cc1Cl
Name:1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
ChEMBL: CHEMBL207994
DrugBank: DB07314
ZINC: ZINC000014956359
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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