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BioLiP

PDB CCD ID: 58N
Number of entries in BioLiP: 3
Chemical formula: C17 H22 N4 O
InChI: InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1
InChIKey: HPSNXSAYALRMQW-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
ACDLabs 12.01CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
OpenEye OEToolkits 1.9.2C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C
Name:(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBL: CHEMBL4207557
ZINC: ZINC000584905126
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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