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BioLiP

PDB CCD ID: MBQ
Number of entries in BioLiP: 0
Chemical formula: C20 H22 N2 O6
InChI: InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6+/t16-/m0/s1
InChIKey: FSNBWEOGSXUNGF-CQMBDMNQSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c(O)cc(O)c(N\C(=C\C=O)COc1ccc(cc1)C)c2
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)OC/C(=C\C=O)/Nc2cc(c(cc2O)O)C[C@@H](C(=O)O)N
CACTVS 3.341Cc1ccc(OCC(Nc2cc(C[CH](N)C(O)=O)c(O)cc2O)=CC=O)cc1
CACTVS 3.341Cc1ccc(OCC(/Nc2cc(C[C@H](N)C(O)=O)c(O)cc2O)=C\C=O)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)OCC(=CC=O)Nc2cc(c(cc2O)O)CC(C(=O)O)N
Name:2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)-L-TYROSINE
DrugBank: DB02537
ZINC: ZINC000103549492
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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