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BioLiP

PDB CCD ID: 5NW
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N7 O
InChI: InChI=1S/C23H27N7O/c1-23(2,3)14-26-21-20-16(8-9-24-21)11-25-22(29-20)28-18-7-6-15(10-19(18)31-5)17-12-27-30(4)13-17/h6-13H,14H2,1-5H3,(H,24,26)(H,25,28,29)
InChIKey: WSTCEYSBWKYEDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3ccnc(NCC(C)(C)C)c3n2)c4cnn(C)c4
Name:N2-(2-Methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
ChEMBL: CHEMBL3809252
ZINC: ZINC000207627959
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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