BioLiP

PDB

BioLiP

PDB CCD ID:

AEN

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O4 S

InChI:

InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)

InChIKey:

FBZFLXJHAMMUQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(O)c1cccc2c1cccc2NCCNC(=O)C
CACTVS 3.341	CC(=O)NCCNc1cccc2c1cccc2[S](O)(=O)=O
OpenEye OEToolkits 1.5.0	CC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O

Name:

5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE

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).