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BioLiP

PDB CCD ID: R9Q
Number of entries in BioLiP: 1
Chemical formula: C17 H14 N2 O2
InChI: InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1
InChIKey: ZONZPYJIOKLBIL-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1C[C@H](Oc2ccccc2C1=O)c3cccc(c3)C#N
CACTVS 3.385CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
OpenEye OEToolkits 2.0.7CN1CC(Oc2ccccc2C1=O)c3cccc(c3)C#N
Name:3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
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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