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BioLiP

PDB CCD ID: RR9
Number of entries in BioLiP: 6
Chemical formula: C23 H28 N8 O2
InChI: InChI=1S/C23H28N8O2/c1-4-15(12-32)28-23-29-20(19-21(30-23)31(13-26-19)14(2)3)25-11-16-8-9-17(22(33)27-16)18-7-5-6-10-24-18/h5-10,13-15,32H,4,11-12H2,1-3H3,(H,27,33)(H2,25,28,29,30)/t15-/m1/s1
InChIKey: ZZMGLCCXIBNSGN-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](CO)Nc1nc(NCC2=CC=C(C(=O)N2)c3ccccn3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCC3=CC=C(C(=O)N3)c4ccccn4
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCC3=CC=C(C(=O)N3)c4ccccn4
CACTVS 3.385CC[CH](CO)Nc1nc(NCC2=CC=C(C(=O)N2)c3ccccn3)c4ncn(C(C)C)c4n1
Name:6-[[[2-[[(2~{R})-1-oxidanylbutan-2-yl]amino]-9-propan-2-yl-purin-6-yl]amino]methyl]-3-pyridin-2-yl-1~{H}-pyridin-2-one
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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