BioLiP

PDB

BioLiP

PDB CCD ID:

7MF

Number of entries in BioLiP:

Chemical formula:

C17 H19 Br N O2

InChI:

InChI=1S/C17H18BrNO2/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20,21)16(19)9-7-13(14)15/h1-6,8,16,20-21H,7,9-10,19H2/p+1/t16-/m0/s1

InChIKey:

YMWOHZAVFJCVSC-INIZCTEOSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(c3c2CC([C@H](CC3)[NH3+])(O)O)Br
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2ccc(c3c2CC(C(CC3)[NH3+])(O)O)Br
CACTVS 3.385	[NH3+][C@H]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
CACTVS 3.385	[NH3+][CH]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3

Name:

[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

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).