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BioLiP

PDB CCD ID: 391
Number of entries in BioLiP: 1
Chemical formula: C21 H16 N4 O4
InChI: InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
InChIKey: QQBNDYARFVOEGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(nc(n1)Oc2ccc(cc2)n3ccnc3)Oc4ccc5c(c4)OCO5
ACDLabs 10.04O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)nc(c3)C)cc5OC4
CACTVS 3.341Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1
Name:4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE
ChEMBL: CHEMBL390674
DrugBank: DB07029
ZINC: ZINC000016052317
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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