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BioLiP

PDB CCD ID: BJL
Number of entries in BioLiP: 3
Chemical formula: C15 H19 N O7
InChI: InChI=1S/C15H19NO7/c1-2-23-15(22)12(18)8-13(19)16-11(14(20)21)7-9-3-5-10(17)6-4-9/h3-6,11-12,17-18H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
InChIKey: NGFYRWHZMJJCIF-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1ccc(cc1)O)C(C(O)=O)NC(CC(O)C(OCC)=O)=O
OpenEye OEToolkits 2.0.6CCOC(=O)C(CC(=O)NC(Cc1ccc(cc1)O)C(=O)O)O
CACTVS 3.385CCOC(=O)[C@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
CACTVS 3.385CCOC(=O)[CH](O)CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 2.0.6CCOC(=O)[C@@H](CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)O
Name:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
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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