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BioLiP

PDB CCD ID: ZYS
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O S
InChI: InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
InChIKey: KEHNGAHNKVLUSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)(C)Nc1sc(c(N)n1)C(=O)c2ccccc2
ACDLabs 10.04O=C(c1sc(nc1N)NC(C)(C)C)c2ccccc2
OpenEye OEToolkits 1.6.1CC(C)(C)Nc1nc(c(s1)C(=O)c2ccccc2)N
Name:[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone
ChEMBL: CHEMBL570537
DrugBank: DB08778
ZINC: ZINC000001398629
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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