SEQ2FUN

BioLiP

PDB CCD ID: 32A
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O2 S
InChI: InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKey: CUKZXTKQBXLMDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC
ACDLabs 10.04O=C(c1oc(C#CCCCC)cc1)NNC(=S)NC
CACTVS 3.341CCCCC#Cc1oc(cc1)C(=O)NNC(=S)NC
Name:2-[(5-hex-1-yn-1-ylfuran-2-yl)carbonyl]-N-methylhydrazinecarbothioamide
DrugBank: DB07004
ZINC: ZINC000004364330
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).