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BioLiP

PDB CCD ID: TB8
Number of entries in BioLiP: 4
Chemical formula: C9 H8 Cl N O2
InChI: InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+
InChIKey: HMGPSDPNANTYKH-AATRIKPKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)C=Cc1ccccc1Cl
CACTVS 3.385ONC(=O)\C=C\c1ccccc1Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C=CC(=O)NO)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)/C=C/C(=O)NO)Cl
Name:(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide
ChEMBL: CHEMBL2032251
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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