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BioLiP

PDB CCD ID: A1ABP
Number of entries in BioLiP: 1
Chemical formula: C9 H12 Cl N3 S
InChI: InChI=1S/C9H12ClN3S/c10-8-3-1-7(2-4-8)5-6-12-9(14)13-11/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKey: ZLRCVMRQYKDFAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(CCNC(=S)NN)cc1
CACTVS 3.385NNC(=S)NCCc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=S)NN)Cl
Name:N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide
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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