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BioLiP Library

PDB CCD ID: A1ABS
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N2 O S
InChI: InChI=1S/C13H16N2OS/c1-2-12(16)14-13(17)15-9-5-7-10-6-3-4-8-11(10)15/h3-4,6,8H,2,5,7,9H2,1H3,(H,14,16,17)
InChIKey: JIWDKCWXODYTFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCC(=O)NC(=S)N1CCCc2ccccc21
CACTVS 3.385CCC(=O)NC(=S)N1CCCc2ccccc12
OpenEye OEToolkits 2.0.7CCC(=O)NC(=S)N1CCCc2c1cccc2
Name:N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide
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)(download the PDF file).
  • 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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