BioLiP

PDB

BioLiP

PDB CCD ID:

08U

Number of entries in BioLiP:

Chemical formula:

C7 H12 Br N O5

InChI:

InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7-/m0/s1

InChIKey:

VXNDJHIRTVJHQB-OIADKPKDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H]1O[C@H](NC(=O)CBr)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7	C([C@H]1[C@@H]([C@H]([C@H](O1)NC(=O)CBr)O)O)O
CACTVS 3.385	OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	C(C1C(C(C(O1)NC(=O)CBr)O)O)O

Name:

2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide

ChEMBL:

CHEMBL5205460

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).