BioLiP

PDB

BioLiP

PDB CCD ID:

OHF

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O6

InChI:

InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1

InChIKey:

NIWBSQAKKNNWBT-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O
ACDLabs 12.01	O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O
CACTVS 3.385	OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O
CACTVS 3.385	OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O

Name:

2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde

ChEMBL:

CHEMBL5314424

DrugBank:

DB18071

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).