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BioLiP

PDB CCD ID: TWQ
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N2 O4
InChI: InChI=1S/C13H16N2O4/c1-19-11-3-2-6-14(8-11)13-7-10(9-16)4-5-12(13)15(17)18/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKey: JHMYUPYTCMKREX-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
CACTVS 3.385CO[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
OpenEye OEToolkits 2.0.7COC1CCCN(C1)c2cc(ccc2N(=O)=O)C=O
OpenEye OEToolkits 2.0.7CO[C@H]1CCCN(C1)c2cc(ccc2N(=O)=O)C=O
Name:3-[(3~{S})-3-methoxypiperidin-1-yl]-4-nitro-benzaldehyde
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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