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BioLiP

PDB CCD ID: E5S
Number of entries in BioLiP: 10
Chemical formula: C26 H31 N3 O3
InChI: InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m1/s1
InChIKey: NDEOTZXSBKCQLS-RMTZWNOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CO[CH]1CN(C[CH]1O)c2ccc(C#C[C]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
CACTVS 3.370CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
ACDLabs 12.01OC5(C#Cc1ccc(nc1Cc2ccccc2)N3CC(O)C(OC)C3)C4CCN(CC4)C5
OpenEye OEToolkits 1.7.6COC1CN(CC1O)c2ccc(c(n2)Cc3ccccc3)C#CC4(CN5CCC4CC5)O
OpenEye OEToolkits 1.7.6CO[C@H]1CN(C[C@H]1O)c2ccc(c(n2)Cc3ccccc3)C#C[C@]4(CN5CCC4CC5)O
Name:(3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
ChEMBL: CHEMBL258717
ZINC: ZINC000029055810
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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