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BioLiP

PDB CCD ID: A1ADS
Number of entries in BioLiP: 2
Chemical formula: C34 H44 F N3 O7
InChI: InChI=1S/C34H44FN3O7/c1-22(2)17-29(31(39)36-27(20-28-9-6-15-43-28)19-25-14-16-44-33(25)41)37-32(40)30(18-23-10-12-26(35)13-11-23)38-34(42)45-21-24-7-4-3-5-8-24/h3-5,7-8,10-13,22,25,27-30H,6,9,14-21H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)/t25-,27-,28+,29+,30+/m1/s1
InChIKey: KTLVPXDSLURVFT-WJBPYKOESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCO1)CC1CCOC1=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCCO3)C[CH]4CCOC4=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCOC1=O)CC2CCCO2)NC(=O)C(Cc3ccc(cc3)F)NC(=O)OCc4ccccc4
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@H](C[C@H]1CCOC1=O)C[C@@H]2CCCO2)NC(=O)[C@H](Cc3ccc(cc3)F)NC(=O)OCc4ccccc4
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCCO3)C[C@H]4CCOC4=O
Name:N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-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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