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BioLiP

PDB CCD ID: RK1
Number of entries in BioLiP: 1
Chemical formula: C17 H25 N3 O
InChI: InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1
InChIKey: ZQBDTUTZFRWAGO-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
CACTVS 3.385CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2
CACTVS 3.385CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2
Name:(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
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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