SEQ2FUN

BioLiP

PDB CCD ID: OEF
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Br2 O4
InChI: InChI=1S/C18H18Br2O4/c1-10(2)13-9-12(4-5-16(13)21)24-18-14(19)7-11(8-15(18)20)3-6-17(22)23/h4-5,7-10,21H,3,6H2,1-2H3,(H,22,23)
InChIKey: DGODJDXDANWOEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)CCC(=O)O)Br
CACTVS 3.341CC(C)c1cc(Oc2c(Br)cc(CCC(O)=O)cc2Br)ccc1O
ACDLabs 10.04Brc2cc(cc(Br)c2Oc1cc(c(O)cc1)C(C)C)CCC(=O)O
Name:3,5-DIBROMO-4-(3-ISOPROPYL-PHENOXY)BENZOIC ACID
ChEMBL: CHEMBL289343
ZINC: ZINC000013517883
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).