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BioLiP

PDB CCD ID: 3J7
Number of entries in BioLiP: 4
Chemical formula: C18 H19 N7
InChI: InChI=1S/C18H19N7/c1-18(2,19)10-21-17-13-5-6-20-9-15(13)23-16(24-17)11-3-4-14-12(7-11)8-22-25-14/h3-9H,10,19H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKey: PTOPXBFSXASLNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2cc1cc(ccc1n2)c4nc3cnccc3c(n4)NCC(N)(C)C
OpenEye OEToolkits 1.7.6CC(C)(CNc1c2ccncc2nc(n1)c3ccc4c(c3)cn[nH]4)N
CACTVS 3.385CC(C)(N)CNc1nc(nc2cnccc12)c3ccc4[nH]ncc4c3
Name:N~1~-[2-(1H-indazol-5-yl)pyrido[3,4-d]pyrimidin-4-yl]-2-methylpropane-1,2-diamine
ChEMBL: CHEMBL3338838
ZINC: ZINC000212415040
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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