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BioLiP

PDB CCD ID: XJ2
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N2 O
InChI: InChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1
InChIKey: YEILCWAUDAOYQR-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC[C@H](CN1CCCc2ccccc2C1)O
CACTVS 3.385CNC[C@@H](O)CN1CCCc2ccccc2C1
OpenEye OEToolkits 2.0.6CNCC(CN1CCCc2ccccc2C1)O
CACTVS 3.385CNC[CH](O)CN1CCCc2ccccc2C1
Name:(2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
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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