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BioLiP

PDB CCD ID: 9BD
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N5 O3
InChI: InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
InChIKey: QSSGYSRUMIOURP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COCCOc1cc2c(cc1OC)c3cc(nc(c3cn2)N)n4ccnc4
CACTVS 3.341COCCOc1cc2ncc3c(N)nc(cc3c2cc1OC)n4ccnc4
ACDLabs 10.04n1c(c3c(cc1n2ccnc2)c4cc(OC)c(OCCOC)cc4nc3)N
Name:2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
ChEMBL: CHEMBL571159
DrugBank: DB07300
ZINC: ZINC000045256308
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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