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BioLiP

PDB CCD ID: 5L9
Number of entries in BioLiP: 1
Chemical formula: C14 H15 Cl2 N3 O
InChI: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1
InChIKey: HHUQPWODPBDTLI-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
OpenEye OEToolkits 2.0.4c1ccc(c(c1)C[C@](Cn2cncn2)(C3(CC3)Cl)O)Cl
CACTVS 3.385O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CC(Cn2cncn2)(C3(CC3)Cl)O)Cl
Name:(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol;
S-desthio-prothioconazole
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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