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BioLiP

PDB CCD ID: RJJ
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N3 O
InChI: InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1
InChIKey: HCTANGJAFMIUKA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC1(CCN(CCN1)C)C(=O)NCc2ccccc2
CACTVS 3.385CC[C]1(CCN(C)CCN1)C(=O)NCc2ccccc2
ACDLabs 12.01c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
CACTVS 3.385CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2
OpenEye OEToolkits 2.0.6CC[C@@]1(CCN(CCN1)C)C(=O)NCc2ccccc2
Name:(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-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)(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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