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BioLiP

PDB CCD ID: OCK
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2 O2
InChI: InChI=1S/C15H20N2O2/c1-4-10-15(3)14(19)16-12-9-7-6-8-11(12)13(18)17(15)5-2/h6-9H,4-5,10H2,1-3H3,(H,16,19)/t15-/m1/s1
InChIKey: QTYBGLRTPWRNRA-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1(C(=O)Nc2ccccc2C(=O)N1CC)C
CACTVS 3.385CCC[C]1(C)N(CC)C(=O)c2ccccc2NC1=O
OpenEye OEToolkits 2.0.7CCC[C@@]1(C(=O)Nc2ccccc2C(=O)N1CC)C
CACTVS 3.385CCC[C@@]1(C)N(CC)C(=O)c2ccccc2NC1=O
Name:(3~{R})-4-ethyl-3-methyl-3-propyl-1~{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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