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BioLiP

PDB CCD ID: F90
Number of entries in BioLiP: 4
Chemical formula: C8 H9 Cl N2 S
InChI: InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)
InChIKey: YOCWIHYZDHPSHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC(=N)N)Cl
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/SCc1ccc(cc1)Cl
CACTVS 3.370NC(=N)SCc1ccc(Cl)cc1
ACDLabs 12.01Clc1ccc(cc1)CSC(=[N@H])N
Name:4-chlorobenzyl carbamimidothioate
ChEMBL: CHEMBL1229097
ZINC: ZINC000004536563
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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