BioLiP

PDB

BioLiP

PDB CCD ID:

7ML

Number of entries in BioLiP:

Chemical formula:

C17 H20 N O2

InChI:

InChI=1S/C17H19NO2/c18-16-10-9-13-7-4-8-14(12-5-2-1-3-6-12)15(13)11-17(16,19)20/h1-8,16,19-20H,9-11,18H2/p+1/t16-/m0/s1

InChIKey:

AZBPYAIQTJCURJ-INIZCTEOSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cccc3c2CC(C(CC3)[NH3+])(O)O
CACTVS 3.385	[NH3+][CH]1CCc2cccc(c3ccccc3)c2CC1(O)O
CACTVS 3.385	[NH3+][C@H]1CCc2cccc(c3ccccc3)c2CC1(O)O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cccc3c2CC([C@H](CC3)[NH3+])(O)O

Name:

[(7~{S})-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).