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BioLiP

PDB CCD ID: Z68
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O3 S
InChI: InChI=1S/C16H18N4O3S/c17-15-14(13(21)10-5-4-8-12(9-10)20(22)23)24-16(19-15)18-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,17H2,(H,18,19)
InChIKey: FLLZFUOEZYWLNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1nc(NC2CCCCC2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)NC3CCCCC3)N
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC3CCCCC3
Name:[4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
ZINC: ZINC000095920697
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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