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BioLiP

PDB CCD ID: LFF
Number of entries in BioLiP: 2
Chemical formula: C26 H35 N2 O6 P
InChI: InChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t22-,23+,24-/m1/s1
InChIKey: GRMCSCYPDCPNRA-TZRRMPRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)P(=O)(C[C@@H](Cc2ccccc2)C(=O)O)O)NC(=O)C
CACTVS 3.385CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(Cc1ccccc1)P(=O)(CC(Cc2ccccc2)C(=O)O)O)NC(=O)C
CACTVS 3.385CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1ccccc1)CP(=O)(O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc2ccccc2
Name:(2S)-3-[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]-2-benzylpropanoic acid;
ACETYL-LEU-PHE-Y(PO2CH2)-PHE-OH
ChEMBL: CHEMBL4460840
ZINC: ZINC000014976267
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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