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BioLiP

PDB CCD ID: A1LVO
Number of entries in BioLiP: 1
Chemical formula: C26 H23 F3 N2 O5
InChI: InChI=1S/C26H23F3N2O5/c1-14-17(24(35)23-19(32)4-3-5-20(23)33)10-11-18-22(14)25(36)31(13-21(34)30(18)2)12-15-6-8-16(9-7-15)26(27,28)29/h6-11,32H,3-5,12-13H2,1-2H3
InChIKey: PJRNCTHLDJFKRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)CN(Cc2ccc(cc2)C(F)(F)F)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(CC(=O)N2C)Cc3ccc(cc3)C(F)(F)F)C(=O)C4=C(CCCC4=O)O
Name:1,6-dimethyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-3~{H}-1,4-benzodiazepine-2,5-dione
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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