SEQ2FUN

BioLiP

PDB CCD ID: PMX
Number of entries in BioLiP: 1
Chemical formula: C14 H14 Cl N O6
InChI: InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m0/s1
InChIKey: KCOKHEIACSQLBQ-YEZKRMTDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)C=CC(=O)N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O
ACDLabs 12.01Clc1cc(ccc1O)CC(C(=O)O)NC(=O)\C=C\C(=O)OC
OpenEye OEToolkits 1.7.0COC(=O)C=CC(=O)NC(Cc1ccc(c(c1)Cl)O)C(=O)O
CACTVS 3.370COC(=O)\C=C\C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
OpenEye OEToolkits 1.7.0COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O
Name:3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine;
(+)-Xylariamide A
ChEMBL: CHEMBL463134
ZINC: ZINC000013347539
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).