BioLiP

PDB

BioLiP

PDB CCD ID:

VMP

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O7

InChI:

InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)17(27-12)20-18(26)19-16(25)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,17,21-24H,8H2,(H2,19,20,25,26)/t12-,13-,14+,15-,17-/m1/s1

InChIKey:

CWTXJPICSREUOK-OWVAZHOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3cc2ccccc2cc3
CACTVS 3.385	OC[CH]1O[CH](NC(=O)NC(=O)c2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2	c1ccc2cc(ccc2c1)C(=O)NC(=O)NC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2	c1ccc2cc(ccc2c1)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

Name:

N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-2-carboxamide

ChEMBL:

CHEMBL490001

ZINC:

ZINC000045506153

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).