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BioLiP

PDB CCD ID: Y5Y
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N8 O
InChI: InChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKey: DADGJAZOHPBTCZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1c2c(c(ncn2)N[C@H]3CCN(C3)C(=O)C4CC4)nc1c5cnc(nc5)C
OpenEye OEToolkits 2.0.7CCn1c2c(c(ncn2)NC3CCN(C3)C(=O)C4CC4)nc1c5cnc(nc5)C
CACTVS 3.385CCn1c2ncnc(N[CH]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5
CACTVS 3.385CCn1c2ncnc(N[C@H]3CCN(C3)C(=O)C4CC4)c2nc1c5cnc(C)nc5
ACDLabs 12.01CCn4c(nc1c4ncnc1NC3CCN(C(C2CC2)=O)C3)c5cnc(nc5)C
Name:cyclopropyl[(3S)-3-{[9-ethyl-8-(2-methylpyrimidin-5-yl)-9H-purin-6-yl]amino}pyrrolidin-1-yl]methanone
ChEMBL: CHEMBL4853960
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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