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BioLiP

PDB CCD ID: X2T
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl2 N O3
InChI: InChI=1S/C16H15Cl2NO3/c1-7-11(17)6-5-10(13(7)18)14(20)12-8(2)19(9-3-4-9)16(22)15(12)21/h5-6,8-9,21H,3-4H2,1-2H3/t8-/m1/s1
InChIKey: AYQFVTHMLWNKHQ-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c(C)c3Cl)O
CACTVS 3.385C[CH]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c(C)c3Cl)O
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1Cl)C(=O)C2=C(C(=O)N([C@@H]2C)C3CC3)O)Cl
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1Cl)C(=O)C2=C(C(=O)N(C2C)C3CC3)O)Cl
Name:(2R)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2H-pyrrol-5-one
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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