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BioLiP

PDB CCD ID: Z62
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N4 O3 S
InChI: InChI=1S/C13H12N4O3S/c1-2-6-15-13-16-12(14)11(21-13)10(18)8-4-3-5-9(7-8)17(19)20/h2-5,7H,1,6,14H2,(H,15,16)
InChIKey: LDOOUPSIRAPDLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC\C=C
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
Name:[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
ChEMBL: CHEMBL2377863
ZINC: ZINC000002379970
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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