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BioLiP

PDB CCD ID: 8W7
Number of entries in BioLiP: 9
Chemical formula: C25 H27 N3 O5
InChI: InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
InChIKey: IXZOHGPZAQLIBH-NRFANRHFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)OCc5ccc(CN4CCOCC4)cc5
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)C5CCC(=O)NC5=O
CACTVS 3.385O=C1CC[CH](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
OpenEye OEToolkits 2.0.6c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)[C@H]5CCC(=O)NC5=O
CACTVS 3.385O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
Name:(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
ChEMBL: CHEMBL3989927
DrugBank: DB12101
ZINC: ZINC000118417658
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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