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BioLiP

PDB CCD ID: 253
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N4 O2
InChI: InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
InChIKey: NVINUNQBDNEMSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC
OpenEye OEToolkits 1.5.0Cc1c(ccc2c1nc(c3c2c4cc(c(cc4nc3)OC)OC)N)N
ACDLabs 10.04n2c1cc(OC)c(OC)cc1c4c(c2)c(nc3c(c(N)ccc34)C)N
Name:10,11-dimethoxy-4-methyldibenzo[c,f]-2,7-naphthyridine-3,6-diamine
ChEMBL: CHEMBL235157
DrugBank: DB06932
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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