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BioLiP

PDB CCD ID: S11
Number of entries in BioLiP: 1
Chemical formula: C20 H20 Cl2 N4 O2 S
InChI: InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChIKey: YQXCVAGCMNFUMQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N
CACTVS 3.341CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 1.5.0CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl
Name:5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
ChEMBL: CHEMBL435128
DrugBank: DB08502
ZINC: ZINC000000538635
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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