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BioLiP

PDB CCD ID: XIB
Number of entries in BioLiP: 28
Chemical formula: C20 H22 N2 O6
InChI: InChI=1S/C20H22N2O6/c1-13(19(25)26)21-18(24)17(11-14-7-9-16(23)10-8-14)22-20(27)28-12-15-5-3-2-4-6-15/h2-10,13,17,23H,11-12H2,1H3,(H,21,24)(H,22,27)(H,25,26)/t13-,17+/m1/s1
InChIKey: LKRYTYVDKGHSPS-DYVFJYSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
CACTVS 3.385C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)OCc2ccccc2
CACTVS 3.385C[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)OCc2ccccc2)C(O)=O
ACDLabs 12.01Oc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)NC(C)C(=O)O)cc1
Name:N-[(benzyloxy)carbonyl]-L-tyrosyl-D-alanine
ZINC: ZINC000004762089
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)(download the PDF file).
  • 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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