SEQ2FUN

BioLiP

PDB CCD ID: DB7
Number of entries in BioLiP: 1
Chemical formula: C16 H22 O4
InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CCCCOC(=O)c1ccccc1C(=O)OCCCC
ACDLabs 12.01O=C(OCCCC)c1ccccc1C(=O)OCCCC
Name:dibutyl benzene-1,2-dicarboxylate;
Dibutyl phthalate
ChEMBL: CHEMBL272485
DrugBank: DB13716
ZINC: ZINC000001693431
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).