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BioLiP

PDB CCD ID: JJG
Number of entries in BioLiP: 3
Chemical formula: C12 H17 N O S
InChI: InChI=1S/C12H17NOS/c1-2-4-12(5-3-1)15-11-8-13-6-9-14-10-7-13/h1-5H,6-11H2
InChIKey: QDTNFZGZGSMNCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)SCCN2CCOCC2
CACTVS 3.385C1CN(CCO1)CCSc2ccccc2
ACDLabs 12.01C1COCCN1CCSc2ccccc2
Name:4-[2-(phenylsulfanyl)ethyl]morpholine
ZINC: ZINC000019811418
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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