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BioLiP

PDB CCD ID: 50Y
Number of entries in BioLiP: 2
Chemical formula: C22 H30 N6 O2
InChI: InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25)
InChIKey: LGLQLJMRIVMMGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)C5CC5
ACDLabs 12.01CCn5c1c(c2c(c(n1)NCCCOC)ncn2C)cc5C(=O)N(C3CC3)C4CC4
CACTVS 3.385CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5
Name:N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
ChEMBL: CHEMBL3622131
ZINC: ZINC000263620697
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)(download the PDF file).
  • 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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