BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATX

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O2 S

InChI:

InChI=1S/C18H18N2O2S/c1-12(13-6-4-7-16-18(13)22-11-21-16)19-10-9-15-14-5-2-3-8-17(14)23-20-15/h2-8,12,19H,9-11H2,1H3/t12-/m1/s1

InChIKey:

NSLXTKXZHISXFJ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc2c1OCO2)NCCc3c4ccccc4sn3
ACDLabs 12.01	CC(NCCc1nsc2ccccc21)c1cccc2OCOc21
OpenEye OEToolkits 2.0.7	CC(c1cccc2c1OCO2)NCCc3c4ccccc4sn3
CACTVS 3.385	C[CH](NCCc1nsc2ccccc12)c3cccc4OCOc34
CACTVS 3.385	C[C@@H](NCCc1nsc2ccccc12)c3cccc4OCOc34

Name:

(1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine

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).