SEQ2FUN

BioLiP

PDB CCD ID: JZE
Number of entries in BioLiP: 2
Chemical formula: C33 H30 Cl4 N2 O6
InChI: InChI=1S/C33H30Cl4N2O6/c34-24-16-20(38-28-12-6-4-10-22(28)32(40)41)17-25(35)30(24)44-14-8-2-1-3-9-15-45-31-26(36)18-21(19-27(31)37)39-29-13-7-5-11-23(29)33(42)43/h4-7,10-13,16-19,38-39H,1-3,8-9,14-15H2,(H,40,41)(H,42,43)
InChIKey: PVJQFPTYHVNSAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC(=O)c1ccccc1Nc2cc(Cl)c(OCCCCCCCOc3c(Cl)cc(Nc4ccccc4C(O)=O)cc3Cl)c(Cl)c2
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)Nc2cc(c(c(c2)Cl)OCCCCCCCOc3c(cc(cc3Cl)Nc4ccccc4C(=O)O)Cl)Cl
ACDLabs 11.02Clc3cc(cc(Cl)c3OCCCCCCCOc2c(Cl)cc(Nc1ccccc1C(=O)O)cc2Cl)Nc4ccccc4C(=O)O
Name:2,2'-{heptane-1,7-diylbis[oxy(3,5-dichlorobenzene-4,1-diyl)imino]}dibenzoic acid
ChEMBL: CHEMBL1233782
ZINC: ZINC000058649755
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).