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BioLiP

PDB CCD ID: CJM
Number of entries in BioLiP: 2
Chemical formula: C22 H26 F2 N8 O
InChI: InChI=1S/C22H26F2N8O/c1-2-31-12-26-19-20(25-11-16-27-15-7-6-14(23)17(24)18(15)28-16)29-22(30-21(19)31)32-9-4-3-5-13(32)8-10-33/h6-7,12-13,33H,2-5,8-11H2,1H3,(H,27,28)(H,25,29,30)/t13-/m0/s1
InChIKey: HVFVQLFPRQYJTR-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCC[C@H]5CCO
OpenEye OEToolkits 2.0.6CCn1cnc2c1nc(nc2NCc3[nH]c4ccc(c(c4n3)F)F)N5CCCCC5CCO
CACTVS 3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[C@H]5CCO
CACTVS 3.385CCn1cnc2c(NCc3[nH]c4ccc(F)c(F)c4n3)nc(nc12)N5CCCC[CH]5CCO
ACDLabs 12.01CCn3c2nc(N1CCCCC1CCO)nc(c2nc3)NCc5nc4c(c(ccc4n5)F)F
Name:2-[(2S)-1-(6-{[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]amino}-9-ethyl-9H-purin-2-yl)piperidin-2-yl]ethan-1-ol
ChEMBL: CHEMBL4649135
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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