BioLiP

PDB

BioLiP

PDB CCD ID:

UJL

Number of entries in BioLiP:

Chemical formula:

C9 H13 N O S

InChI:

InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1

InChIKey:

ABDDQTDRAHXHOC-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNCC1c2c(ccs2)CCO1
OpenEye OEToolkits 2.0.7	CNC[C@H]1c2c(ccs2)CCO1
CACTVS 3.385	CNC[CH]1OCCc2ccsc12
CACTVS 3.385	CNC[C@@H]1OCCc2ccsc12

Name:

1-[(7~{S})-5,7-dihydro-4~{H}-thieno[2,3-c]pyran-7-yl]-~{N}-methyl-methanamine;
Ulotaront;
SEP-363856 ;
SEP-856

ChEMBL:

CHEMBL4650337

DrugBank:

DB15665

ZINC:

ZINC000205013646

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).