BioLiP

PDB

BioLiP

PDB CCD ID:

7MK

Number of entries in BioLiP:

Chemical formula:

C11 H16 N O2

InChI:

InChI=1S/C11H15NO2/c12-10-6-5-8-3-1-2-4-9(8)7-11(10,13)14/h1-4,10,13-14H,5-7,12H2/p+1/t10-/m0/s1

InChIKey:

DUYOIJVXOKTLQG-JTQLQIEISA-O

SMILES:

Software	SMILES
CACTVS 3.385	[NH3+][C@H]1CCc2ccccc2CC1(O)O
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)CC[C@@H](C(C2)(O)O)[NH3+]
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)CCC(C(C2)(O)O)[NH3+]
CACTVS 3.385	[NH3+][CH]1CCc2ccccc2CC1(O)O

Name:

[(7~{S})-6,6-bis(oxidanyl)-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).