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BioLiP

PDB CCD ID: 4Z8
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N8 O
InChI: InChI=1S/C19H26N8O/c1-11(2)27-12(3)24-13-9-22-16(8-14(13)27)25-15-6-7-21-18(26-15)23-10-19(4,5)17(20)28/h6-9,11H,10H2,1-5H3,(H2,20,28)(H2,21,22,23,25,26)
InChIKey: MTUQMGZENJYREJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)NCC(C(=O)N)(C)C
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)NCC(C)(C)C(=O)N
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(NCC(C)(C)C(N)=O)n3)cc12
Name:2,2-dimethyl-3-[(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)amino]propanamide
ChEMBL: CHEMBL3735689
ZINC: ZINC000209355022
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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