SEQ2FUN

BioLiP

PDB CCD ID: 29S
Number of entries in BioLiP: 6
Chemical formula: C30 H34 N2 O3
InChI: InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
InChIKey: UCJGJABZCDBEDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5
ACDLabs 12.01Oc1ccc(cc1)c3c(c2cc(O)ccc2n3Cc5ccc(OCCN4CCCCCC4)cc5)C
OpenEye OEToolkits 1.7.6Cc1c2cc(ccc2n(c1c3ccc(cc3)O)Cc4ccc(cc4)OCCN5CCCCCC5)O
Name:Bazedoxifene;
1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
ChEMBL: CHEMBL46740
DrugBank: DB06401
ZINC: ZINC000001895505
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).