SEQ2FUN

BioLiP

PDB CCD ID: A1A5I
Number of entries in BioLiP: 2
Chemical formula: C21 H27 N3 O4
InChI: InChI=1S/C21H27N3O4/c1-3-23-12-16(5-4-13(23)2)28-15-6-7-17-14(10-15)11-24(21(17)27)18-8-9-19(25)22-20(18)26/h6-7,10,13,16,18H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/t13-,16+,18-/m0/s1
InChIKey: IHBGNCYMSRWSLK-XCRHUMRWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O
OpenEye OEToolkits 2.0.7CCN1C[C@@H](CC[C@@H]1C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O
CACTVS 3.385CCN1C[CH](CC[CH]1C)Oc2ccc3C(=O)N(Cc3c2)[CH]4CCC(=O)NC4=O
ACDLabs 14.52CCN1CC(Oc2cc3CN(C4CCC(=O)NC4=O)C(=O)c3cc2)CCC1C
OpenEye OEToolkits 2.0.7CCN1CC(CCC1C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
Name:(3S)-3-(5-{[(3R,6S)-1-ethyl-6-methylpiperidin-3-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).