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BioLiP

PDB CCD ID: TJE
Number of entries in BioLiP: 2
Chemical formula: C24 H31 N2 O7 P
InChI: InChI=1S/C24H31N2O7P/c1-16(27)25-22(14-19-9-12-21(28)13-10-19)23(29)26-17(2)34(32,33)15-20(24(30)31)11-8-18-6-4-3-5-7-18/h3-7,9-10,12-13,17,20,22,28H,8,11,14-15H2,1-2H3,(H,25,27)(H,26,29)(H,30,31)(H,32,33)/t17-,20-,22+/m1/s1
InChIKey: WUDUKXMVLMXYCW-ZNLUXHQJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)P(=O)(C[C@@H](CCc2ccccc2)C(=O)O)O
CACTVS 3.385C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(C)=O)[P](O)(=O)C[CH](CCc2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC(NC(=O)C(Cc1ccc(cc1)O)NC(=O)C)P(=O)(CC(CCc2ccccc2)C(=O)O)O
CACTVS 3.385C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[P](O)(=O)C[C@@H](CCc2ccccc2)C(O)=O
ACDLabs 12.01O=C(O)C(CCc1ccccc1)CP(=O)(O)C(NC(=O)C(NC(=O)C)Cc2ccc(O)cc2)C
Name:(2S)-2-{[(S)-{(1R)-1-[(N-acetyl-L-tyrosyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid;
Acetyl-Tyr-Ala-Y(PO2CH2)-homoPhe-OH
ChEMBL: CHEMBL4483485
ZINC: ZINC000263621198
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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