BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3V

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O5

InChI:

InChI=1S/C8H13NO5/c10-2-3-1-4-5(7(12)6(3)11)9-8(13)14-4/h3-7,10-12H,1-2H2,(H,9,13)/t3-,4+,5+,6-,7-/m1/s1

InChIKey:

MSEYXKZOSYTDQB-VOQCIKJUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(C(C2C1OC(=O)N2)O)O)CO
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO
CACTVS 3.385	OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O)[C@@H]1O

Name:

(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one;
alpha-1,2-cyclophellitol analogue

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).