BioLiP

PDB

BioLiP

PDB CCD ID:

U1B

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O4

InChI:

InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1

InChIKey:

GGOBRMGVXJGMTC-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=O)N2CCCC(C2)O)N(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=O)N2CCC[C@@H](C2)O)N(=O)=O
CACTVS 3.385	O[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O

Name:

4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde;
4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde;
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde

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).