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BioLiP

PDB CCD ID: JX6
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N3 O5
InChI: InChI=1S/C22H33N3O5/c1-22(2,3)12-18(25-21(29)30-14-15-7-5-4-6-8-15)20(28)24-17(13-26)11-16-9-10-23-19(16)27/h4-8,16-18,26H,9-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17+,18-/m0/s1
InChIKey: GVWXWUJUDUDFRS-KSZLIROESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
CACTVS 3.385CC(C)(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01CC(C)(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
Name:N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
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).
  • 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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