SEQ2FUN

BioLiP

PDB CCD ID: A1AQ3
Number of entries in BioLiP: 1
Chemical formula: C24 H35 N3 O6
InChI: InChI=1S/C24H35N3O6/c1-24(2,3)33-19-12-20(22(30)26-18(14-28)11-17-9-10-25-21(17)29)27(13-19)23(31)32-15-16-7-5-4-6-8-16/h4-8,17-20,28H,9-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,18+,19?,20-/m0/s1
InChIKey: AZFXZMWDOMBITR-XNMUZJSGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1CC(CN1C(=O)OCc1ccccc1)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)OC1CC(N(C1)C(=O)OCc2ccccc2)C(=O)NC(CC3CCNC3=O)CO
CACTVS 3.385CC(C)(C)O[CH]1C[CH](N(C1)C(=O)OCc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)(C)O[C@@H]1C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
CACTVS 3.385CC(C)(C)O[C@@H]1C[C@H](N(C1)C(=O)OCc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Name:benzyl (2S,4S)-4-tert-butoxy-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)pyrrolidine-1-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).