SEQ2FUN

BioLiP

PDB CCD ID: 27G
Number of entries in BioLiP: 2
Chemical formula: C19 H20 O4
InChI: InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKey: IRIAEXORFWYRCZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2
ACDLabs 12.01O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC
Name:benzyl butyl benzene-1,2-dicarboxylate
ChEMBL: CHEMBL1450327
ZINC: ZINC000001696593
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).