SEQ2FUN

BioLiP

PDB CCD ID: A1EC3
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N O9
InChI: InChI=1S/C26H27NO9/c1-4-33-18-5-6-23-16(8-18)7-17(13-34-23)24(28)27(11-19-9-21(25(29)30)14(2)35-19)12-20-10-22(26(31)32)15(3)36-20/h5-6,8-10,17H,4,7,11-13H2,1-3H3,(H,29,30)(H,31,32)/t17-/m1/s1
InChIKey: TYAIOCWIALECKT-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc2c(c1)C[C@H](CO2)C(=O)N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O
CACTVS 3.385CCOc1ccc2OC[C@@H](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O
CACTVS 3.385CCOc1ccc2OC[CH](Cc2c1)C(=O)N(Cc3oc(C)c(c3)C(O)=O)Cc4oc(C)c(c4)C(O)=O
OpenEye OEToolkits 2.0.7CCOc1ccc2c(c1)CC(CO2)C(=O)N(Cc3cc(c(o3)C)C(=O)O)Cc4cc(c(o4)C)C(=O)O
Name:5-[[(4-carboxy-5-methyl-furan-2-yl)methyl-[[(3~{R})-6-ethoxy-3,4-dihydro-2~{H}-chromen-3-yl]carbonyl]amino]methyl]-2-methyl-furan-3-carboxylic acid
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).