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BioLiP

PDB CCD ID: UJL
Number of entries in BioLiP: 6
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNCC1c2c(ccs2)CCO1
OpenEye OEToolkits 2.0.7CNC[C@H]1c2c(ccs2)CCO1
CACTVS 3.385CNC[CH]1OCCc2ccsc12
CACTVS 3.385CNC[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, Peter L 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).

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