BioLiP

PDB

BioLiP

PDB CCD ID:

WCB

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O2 S

InChI:

InChI=1S/C11H15NO2S/c1-9-7-12(3-4-14-9)11(13)6-10-2-5-15-8-10/h2,5,8-9H,3-4,6-7H2,1H3/t9-/m0/s1

InChIKey:

DTRKXTDJYFGDLN-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCO1)C(=O)Cc2ccsc2
CACTVS 3.385	C[C@H]1CN(CCO1)C(=O)Cc2cscc2
ACDLabs 12.01	O=C(Cc1ccsc1)N1CC(C)OCC1
OpenEye OEToolkits 2.0.7	CC1CN(CCO1)C(=O)Cc2ccsc2
CACTVS 3.385	C[CH]1CN(CCO1)C(=O)Cc2cscc2

Name:

1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one

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).