SEQ2FUN

BioLiP

PDB CCD ID: ZXU
Number of entries in BioLiP: 1
Chemical formula: C36 H32 N2 O12
InChI: InChI=1S/C36H32N2O12/c39-22-7-2-19(3-8-22)14-24(38-31(46)11-5-20-4-9-25(41)27(43)15-20)36(48)37-12-1-13-49-35-33(47)32-29(45)17-23(40)18-30(32)50-34(35)21-6-10-26(42)28(44)16-21/h2-11,15-18,24,39-45H,1,12-14H2,(H,37,48)(H,38,46)/b11-5+/t24-/m0/s1
InChIKey: IRVRXEMGBYHLMY-REHZOHHSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)NCCCOC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)/C=C/c5ccc(c(c5)O)O)O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)NCCCOC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)NC(=O)C=Cc5ccc(c(c5)O)O)O
CACTVS 3.385Oc1ccc(C[CH](NC(=O)C=Cc2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
ACDLabs 12.01N(C(C(=O)NCCCOC=1C(=O)c3c(OC=1c2ccc(c(c2)O)O)cc(cc3O)O)Cc4ccc(cc4)O)C(=O)[C@H]=[C@H]c5ccc(c(c5)O)O
CACTVS 3.385Oc1ccc(C[C@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(=O)NCCCOC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)cc1
Name:N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-Nalpha-[(2E)-3-(3,4-dihydroxyphenyl )prop-2-enoyl]-L-tyrosinamide;
synthetic Montbretin A analogue
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).