BioLiP

PDB

BioLiP

PDB CCD ID:

WB9

Number of entries in BioLiP:

Chemical formula:

C26 H41 Br N O4

InChI:

InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1

InChIKey:

DDHUTBKXLWCZCO-KSEOMHKRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
OpenEye OEToolkits 2.0.7	CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C
CACTVS 3.385	COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4C[CH]3C4(C)C)CCOCC2)cc1OC
OpenEye OEToolkits 2.0.7	CC1([C@@H]2CC[C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C

Name:

4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium

ZINC:

ZINC000095889835

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).