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BioLiP

PDB CCD ID: VCL
Number of entries in BioLiP: 1
Chemical formula: C14 H17 Cl N4 S
InChI: InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
InChIKey: UCAIEVHKDLMIFL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN=C(N)SCCCc2c[nH]cn2)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1C/N=C(/N)\SCCCc2c[nH]cn2)Cl
CACTVS 3.385NC(SCCCc1c[nH]cn1)=NCc2ccc(Cl)cc2
Name:3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate;
Clobenpropit
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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