BioLiP

PDB

BioLiP

PDB CCD ID:

OUU

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O7

InChI:

InChI=1S/C11H19NO7/c1-5(13)12-2-3-19-10-8(11(17)18)6(14)4-7(15)9(10)16/h6-10,14-16H,2-4H2,1H3,(H,12,13)(H,17,18)/t6-,7-,8-,9+,10+/m0/s1

InChIKey:

PCCLVLLYDLIJIM-RXKWGBCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)NCCOC1C(C(CC(C1O)O)O)C(=O)O
CACTVS 3.385	CC(=O)NCCO[CH]1[CH](O)[CH](O)C[CH](O)[CH]1C(O)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)NCCO[C@@H]1[C@H]([C@H](C[C@@H]([C@H]1O)O)O)C(=O)O
CACTVS 3.385	CC(=O)NCCO[C@H]1[C@H](O)[C@@H](O)C[C@H](O)[C@@H]1C(O)=O

Name:

(1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid

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).