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BioLiP

PDB CCD ID: 7MX
Number of entries in BioLiP: 4
Chemical formula: C9 H10 Cl N O3
InChI: InChI=1S/C9H10ClNO3/c1-3-14-9(13)6-5-11(2)8(12)4-7(6)10/h4-5H,3H2,1-2H3
InChIKey: WGSWOEOJYNQPRP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C1=CN(C(=O)C=C1Cl)C
CACTVS 3.385CCOC(=O)C1=CN(C)C(=O)C=C1Cl
Name:ethyl 4-chloranyl-1-methyl-6-oxidanylidene-pyridine-3-carboxylate
ChEMBL: CHEMBL4166955
ZINC: ZINC000021993459
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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