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BioLiP

PDB CCD ID: 50O
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N6 O3
InChI: InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKey: FHJUPPRBBPCLDY-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
CACTVS 3.385CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
ACDLabs 12.01C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
Name:N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
ChEMBL: CHEMBL3622127
ZINC: ZINC000263620413
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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