SEQ2FUN

BioLiP

PDB CCD ID: JY0
Number of entries in BioLiP: 1
Chemical formula: C23 H35 N3 O6
InChI: InChI=1S/C23H35N3O6/c1-15(32-23(2,3)4)19(26-22(30)31-14-16-8-6-5-7-9-16)21(29)25-18(13-27)12-17-10-11-24-20(17)28/h5-9,15,17-19,27H,10-14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-,19-/m0/s1
InChIKey: DCDIPOZOXMQJTA-WNHJNPCNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C
CACTVS 3.385C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Name:benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate
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).