SEQ2FUN

BioLiP

PDB CCD ID: A1ISP
Number of entries in BioLiP: 2
Chemical formula: C22 H26 N4 O4
InChI: InChI=1S/C22H26N4O4/c1-2-23-16-7-4-12-5-8-17(16)25(12)13-3-6-14-15(11-13)22(30)26(21(14)29)18-9-10-19(27)24-20(18)28/h3,6,11-12,16-18,23H,2,4-5,7-10H2,1H3,(H,24,27,28)/t12-,16+,17-,18-/m0/s1
InChIKey: QAKJEKTXKXAPBP-LSZYVWPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN[C@@H]1CC[C@H]2CC[C@@H]1N2c3ccc4C(=O)N([C@H]5CCC(=O)NC5=O)C(=O)c4c3
CACTVS 3.385CCN[CH]1CC[CH]2CC[CH]1N2c3ccc4C(=O)N([CH]5CCC(=O)NC5=O)C(=O)c4c3
OpenEye OEToolkits 2.0.7CCNC1CCC2CCC1N2c3ccc4c(c3)C(=O)N(C4=O)C5CCC(=O)NC5=O
OpenEye OEToolkits 2.0.7CCN[C@@H]1CC[C@H]2CC[C@@H]1N2c3ccc4c(c3)C(=O)N(C4=O)[C@H]5CCC(=O)NC5=O
Name:2-[(3S)-2,6-bis(oxidanylidene)piperidin-3-yl]-5-[(1S,2R,5S)-2-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]isoindole-1,3-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).