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BioLiP

PDB CCD ID: ZSS
Number of entries in BioLiP: 3
Chemical formula: C9 H11 Cl N2 S
InChI: InChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1
InChIKey: LMPMLIXDHLWEBJ-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](SC(N)=N)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\S[C@H](C)c1ccc(cc1)Cl
ACDLabs 12.01Clc1ccc(cc1)C(C)SC(=N)N
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)Cl)SC(=N)N
CACTVS 3.385C[C@@H](SC(N)=N)c1ccc(Cl)cc1
Name:(1R)-1-(4-chlorophenyl)ethyl carbamimidothioate
ZINC: ZINC000073658678
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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