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BioLiP

PDB CCD ID: K1B
Number of entries in BioLiP: 1
Chemical formula: C12 H6 Br N5 O4 S
InChI: InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
InChIKey: PPZONJBKAANLPU-XVNBXDOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O
CACTVS 3.385Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1/C=C(\C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O
CACTVS 3.385Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
Name:(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide
ChEMBL: CHEMBL4798710
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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