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BioLiP

PDB CCD ID: 7X2
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl N4 O5
InChI: InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
InChIKey: HMKLUOPMOJOUDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl
ACDLabs 10.04Clc1ccc4OCOc4c1Nc2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3
CACTVS 3.341COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC
Name:N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL256725
DrugBank: DB07250
ZINC: ZINC000016052641
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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