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BioLiP

PDB CCD ID: NJD
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N8 O
InChI: InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)
InChIKey: NSJQROISOSHTBB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5
ACDLabs 12.01n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5
CACTVS 3.385COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1
Name:N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
ChEMBL: CHEMBL3799807
ZINC: ZINC000034230695
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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