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BioLiP

PDB CCD ID: VT5
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl F N O3
InChI: InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1
InChIKey: VQNLJXWZGVRLBA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)C1=C(O)C(=O)N([C@@H]1C2CCCCC2)c3ccc(Cl)cc3F
OpenEye OEToolkits 2.0.6CC(=O)C1=C(C(=O)N(C1C2CCCCC2)c3ccc(cc3F)Cl)O
OpenEye OEToolkits 2.0.6CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)c3ccc(cc3F)Cl)O
CACTVS 3.385CC(=O)C1=C(O)C(=O)N([CH]1C2CCCCC2)c3ccc(Cl)cc3F
Name:(2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one
ChEMBL: CHEMBL4519152
ZINC: ZINC000003952070
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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