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BioLiP Library

PDB CCD ID: 69A
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N3 O2
InChI: InChI=1S/C18H19N3O2/c1-12-10-16(22)21-15-9-5-8-14(17(15)20-12)18(23)19-11-13-6-3-2-4-7-13/h2-9,12,20H,10-11H2,1H3,(H,19,23)(H,21,22)/t12-/m1/s1
InChIKey: NUBAPEXWNUTLEU-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2ccc1NC(=O)CC(C)Nc1c2C(NCc3ccccc3)=O
OpenEye OEToolkits 2.0.4C[C@@H]1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc3
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1
OpenEye OEToolkits 2.0.4CC1CC(=O)Nc2cccc(c2N1)C(=O)NCc3ccccc3
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(C(=O)NCc3ccccc3)c2N1
Name:(4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide
ChEMBL: CHEMBL3814891
ZINC: ZINC000584904752
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)(download the PDF file).
  • 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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