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BioLiP

PDB CCD ID: 4ZB
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N8 O
InChI: InChI=1S/C20H26N8O/c1-12(2)28-13(3)24-14-10-23-17(9-15(14)28)25-16-5-7-22-19(26-16)27-8-6-20(4,11-27)18(21)29/h5,7,9-10,12H,6,8,11H2,1-4H3,(H2,21,29)(H,22,23,25,26)/t20-/m1/s1
InChIKey: WPZKCOGUAMITHT-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CC[C@@](C4)(C)C(=O)N
ACDLabs 12.01c21nc(C)n(C(C)C)c1cc(nc2)Nc3ccnc(n3)N4CCC(C(=O)N)(C4)C
OpenEye OEToolkits 1.9.2Cc1nc2cnc(cc2n1C(C)C)Nc3ccnc(n3)N4CCC(C4)(C)C(=O)N
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C](C)(C4)C(N)=O)cc12
CACTVS 3.385CC(C)n1c(C)nc2cnc(Nc3ccnc(n3)N4CC[C@](C)(C4)C(N)=O)cc12
Name:(3R)-3-methyl-1-(4-{[2-methyl-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-yl]amino}pyrimidin-2-yl)pyrrolidine-3-carboxamide
ZINC: ZINC000222725385
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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