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BioLiP

PDB CCD ID: 50W
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N7 O S
InChI: InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)
InChIKey: IHSTUTBJVPZZHZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nc(c3c2n(cn3)C)Nc4nc(c(s4)C)C)C(=O)N(C5CC5)C6CC6
ACDLabs 12.01C(c4n(CC)c1c(c3c(c(n1)Nc2sc(c(n2)C)C)ncn3C)c4)(=O)N(C5CC5)C6CC6
CACTVS 3.385CCn1c(cc2c1nc(Nc3sc(C)c(C)n3)c4ncn(C)c24)C(=O)N(C5CC5)C6CC6
Name:N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
ChEMBL: CHEMBL3622137
ZINC: ZINC000169063813
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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