SEQ2FUN

BioLiP

PDB CCD ID: A1A5H
Number of entries in BioLiP: 2
Chemical formula: C22 H27 N3 O4
InChI: InChI=1S/C22H27N3O4/c1-2-24-10-9-22(7-8-22)18(13-24)29-15-3-4-16-14(11-15)12-25(21(16)28)17-5-6-19(26)23-20(17)27/h3-4,11,17-18H,2,5-10,12-13H2,1H3,(H,23,26,27)/t17-,18-/m0/s1
InChIKey: SAKPRYFSUZZCOQ-ROUUACIJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)OC1CN(CC)CCC21CC2
OpenEye OEToolkits 2.0.7CCN1CCC2(CC2)[C@H](C1)Oc3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O
CACTVS 3.385CCN1CCC2(CC2)[CH](C1)Oc3ccc4C(=O)N(Cc4c3)[CH]5CCC(=O)NC5=O
CACTVS 3.385CCN1CCC2(CC2)[C@H](C1)Oc3ccc4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O
OpenEye OEToolkits 2.0.7CCN1CCC2(CC2)C(C1)Oc3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O
Name:(3S)-3-(5-{[(4R)-6-ethyl-6-azaspiro[2.5]octan-4-yl]oxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).