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BioLiP

PDB CCD ID: LA9
Number of entries in BioLiP: 2
Chemical formula: C21 H33 N2 O6 P
InChI: InChI=1S/C21H33N2O6P/c1-14(2)12-19(22-15(3)24)20(25)23-16(4)30(28,29)13-18(21(26)27)11-10-17-8-6-5-7-9-17/h5-9,14,16,18-19H,10-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t16-,18-,19+/m1/s1
InChIKey: PRXYUEILDUCTTM-QRQLOZEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(C)P(=O)(CC(CCc1ccccc1)C(=O)O)O)NC(=O)C
ACDLabs 12.01O=C(NC(C(=O)NC(C)P(=O)(O)CC(C(=O)O)CCc1ccccc1)CC(C)C)C
OpenEye OEToolkits 1.7.6C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)C)P(=O)(C[C@@H](CCc1ccccc1)C(=O)O)O
CACTVS 3.385CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)[P](O)(=O)C[CH](CCc1ccccc1)C(O)=O
CACTVS 3.385CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
Name:(2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid;
Acetyl-Leu-Ala-y(PO2CH2)-homoPhe-OH
ChEMBL: CHEMBL4528407
ZINC: ZINC000263620905
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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