BioLiP

PDB

BioLiP

PDB CCD ID:

A1CUM

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O S

InChI:

InChI=1S/C12H16N2OS/c1-10-4-2-3-5-11(10)13-12(16)14-6-8-15-9-7-14/h2-5H,6-9H2,1H3,(H,13,16)

InChIKey:

GYUXEKCEGBXHAJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	Cc1ccccc1NC(=S)N2CCOCC2
ACDLabs 14.52	S=C(Nc1ccccc1C)N1CCOCC1

Name:

N-(2-methylphenyl)morpholine-4-carbothioamide

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).