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BioLiP

PDB CCD ID: RW7
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2 O2
InChI: InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1
InChIKey: CNQOZARVGPMUHF-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O
ACDLabs 12.01N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O
OpenEye OEToolkits 2.0.6CCC[C@]1(C(=O)Nc2ccccc2C(=O)N1C)C
OpenEye OEToolkits 2.0.6CCCC1(C(=O)Nc2ccccc2C(=O)N1C)C
CACTVS 3.385CCC[C@]1(C)N(C)C(=O)c2ccccc2NC1=O
Name:(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-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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