BioLiP

PDB

BioLiP

PDB CCD ID:

TWQ

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CO[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
CACTVS 3.385	CO[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
OpenEye OEToolkits 2.0.7	COC1CCCN(C1)c2cc(ccc2N(=O)=O)C=O
OpenEye OEToolkits 2.0.7	CO[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, Lydia 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).