SEQ2FUN

BioLiP

PDB CCD ID: A1AR4
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N3 O5
InChI: InChI=1S/C23H31N3O5/c27-13-18(11-17-7-10-24-20(17)28)25-21(29)19-12-23(8-4-9-23)15-26(19)22(30)31-14-16-5-2-1-3-6-16/h1-3,5-6,17-19,27H,4,7-15H2,(H,24,28)(H,25,29)/t17-,18+,19-/m0/s1
InChIKey: HMWSWZBUIUMKHP-OTWHNJEPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC3(CCC3)CC2C(=O)NC(CC4CCNC4=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2CC3(CCC3)CN2C(=O)OCc4ccccc4
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1CC2(CCC2)CN1C(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC3(CCC3)C[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CC3(CCC3)CN2C(=O)OCc4ccccc4
Name:benzyl (7S)-7-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6-azaspiro[3.4]octane-6-carboxylate
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).