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BioLiP

PDB CCD ID: CMQ
Number of entries in BioLiP: 14
Chemical formula: C24 H32 N2 O5
InChI: InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1
InChIKey: ZUWYQZGBCBSHFK-HSQYWUDLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@H](C)O)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)[CH](C)O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C)O)NC(=O)OCc2ccccc2
CACTVS 3.341CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](C)O
Name:N~2~-[(BENZYLOXY)CARBONYL]-N-[(1S,2S)-2-HYDROXY-1-(4-HYDROXYBENZYL)PROPYL]-L-LEUCINAMIDE
DrugBank: DB07571
ZINC: ZINC000024799667
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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