BioLiP

PDB

BioLiP

PDB CCD ID:

HT8

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O6

InChI:

InChI=1S/C18H18N2O6/c21-8-12-13(22)14(23)15(24)18(26-12)17(25)19-16(20-18)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-15,21-24H,8H2,(H,19,20,25)/t12-,13-,14+,15-,18+/m1/s1

InChIKey:

QSYAFZZRALZDHF-NSIVTLKISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)C3=NC4(C(C(C(C(O4)CO)O)O)O)C(=O)N3
OpenEye OEToolkits 2.0.6	c1ccc2cc(ccc2c1)C3=N[C@]4([C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)N3
CACTVS 3.385	OC[CH]1O[C]2(N=C(NC2=O)c3ccc4ccccc4c3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@@]2(N=C(NC2=O)c3ccc4ccccc4c3)[C@H](O)[C@@H](O)[C@@H]1O

Name:

(5~{S},7~{R},8~{S},9~{S},10~{R})-7-(hydroxymethyl)-2-naphthalen-2-yl-8,9,10-tris(oxidanyl)-6-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one

ChEMBL:

CHEMBL4514774

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).