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BioLiP

PDB CCD ID: SS7
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N O5
InChI: InChI=1S/C21H21NO5/c1-12-9-16(27-15(4)23)10-13(2)19(12)26-11-14(3)22-20(24)17-7-5-6-8-18(17)21(22)25/h5-10,14H,11H2,1-4H3/t14-/m0/s1
InChIKey: UICXIWCGDWFHDK-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OCC(C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C
CACTVS 3.385C[C@@H](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
ACDLabs 12.01O=C(Oc3cc(c(OCC(N2C(=O)c1ccccc1C2=O)C)c(c3)C)C)C
CACTVS 3.385C[CH](COc1c(C)cc(OC(C)=O)cc1C)N2C(=O)c3ccccc3C2=O
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=O)C
Name:4-{[(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]oxy}-3,5-dimethylphenyl acetate
ZINC: ZINC000196156617
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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