BioLiP

PDB

BioLiP

PDB CCD ID:

5KM

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O6

InChI:

InChI=1S/C17H17NO6/c19-8-15-16(20)14(5-6-23-15)24-9-12-4-3-10-1-2-11(17(21)22)7-13(10)18-12/h1-7,14-16,19-20H,8-9H2,(H,21,22)/t14-,15-,16-/m1/s1

InChIKey:

ZGVBVJVFIXTFPT-BZUAXINKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1OC=C[CH](OCc2ccc3ccc(cc3n2)C(O)=O)[CH]1O
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccc(n2)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)C(=O)O
CACTVS 3.385	OC[C@H]1OC=C[C@@H](OCc2ccc3ccc(cc3n2)C(O)=O)[C@H]1O
OpenEye OEToolkits 2.0.7	c1cc(cc2c1ccc(n2)COC3C=COC(C3O)CO)C(=O)O

Name:

2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]quinoline-7-carboxylic acid

ChEMBL:

CHEMBL4860496

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).