SEQ2FUN

BioLiP

PDB CCD ID: 6WQ
Number of entries in BioLiP: 2
Chemical formula: C22 H17 Br O2
InChI: InChI=1S/C22H17BrO2/c23-17-6-12-20-16(13-17)5-11-21(20)22(14-1-7-18(24)8-2-14)15-3-9-19(25)10-4-15/h1-4,6-10,12-13,24-25H,5,11H2
InChIKey: VHFWLOXCPAFWPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O
CACTVS 3.385Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
Name:4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
ZINC: ZINC000584905220
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).