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BioLiP

PDB CCD ID: 3QM
Number of entries in BioLiP: 1
Chemical formula: C9 H11 N O
InChI: InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1
InChIKey: JNWJQOCPCZKSQI-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Cc1ccccc1)N=O
ACDLabs 12.01O=NC(Cc1ccccc1)C
CACTVS 3.385
OpenEye OEToolkits 1.9.2		C[C@H](Cc1ccccc1)N=O
OpenEye OEToolkits 1.9.2CC(Cc1ccccc1)N=O
Name:[(2R)-2-nitrosopropyl]benzene;
2-nitroso-1-phenylpropane
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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