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BioLiP

PDB CCD ID: U3I
Number of entries in BioLiP: 2
Chemical formula: C22 H29 N3 O4
InChI: InChI=1S/C22H29N3O4/c1-3-24-11-5-4-6-18(24)14(2)29-16-7-8-17-15(12-16)13-25(22(17)28)19-9-10-20(26)23-21(19)27/h7-8,12,14,18-19H,3-6,9-11,13H2,1-2H3,(H,23,26,27)/t14-,18-,19+/m1/s1
InChIKey: FVZCFUKXGUUDBQ-ZMYBRWDISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCCCC1C(C)Oc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
CACTVS 3.385CCN1CCCC[CH]1[CH](C)Oc2ccc3C(=O)N(Cc3c2)[CH]4CCC(=O)NC4=O
CACTVS 3.385CCN1CCCC[C@@H]1[C@@H](C)Oc2ccc3C(=O)N(Cc3c2)[C@H]4CCC(=O)NC4=O
ACDLabs 12.01CCN1CCCCC1C(C)Oc1cc2CN(C3CCC(=O)NC3=O)C(=O)c2cc1
OpenEye OEToolkits 2.0.7CCN1CCCC[C@@H]1[C@@H](C)Oc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O
Name:(3S)-3-(5-{(1R)-1-[(2R)-1-ethylpiperidin-2-yl]ethoxy}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-2,6-dione
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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