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BioLiP

PDB CCD ID: 3EC
Number of entries in BioLiP: 1
Chemical formula: C8 H11 N O2 S
InChI: InChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2
InChIKey: IXLKFYGLYDVEMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCSCc1oc(C=O)cc1
OpenEye OEToolkits 1.7.6c1cc(oc1CSCCN)C=O
ACDLabs 12.01O=Cc1oc(cc1)CSCCN
Name:5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
ZINC: ZINC000263620581
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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