BioLiP

PDB

BioLiP

PDB CCD ID:

R8T

Number of entries in BioLiP:

Chemical formula:

C12 H21 N O7

InChI:

InChI=1S/C12H21NO7/c1-5(15)13-10-7(11(18)9(17)4-14)2-6(12(19)20)3-8(10)16/h6-11,14,16-18H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10+,11+/m1/s1

InChIKey:

DHTDKODYGURRPR-UUFBCVLASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NC1C(CC(CC1O)C(=O)O)C(C(CO)O)O
CACTVS 3.385	CC(=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H]1[C@@H](CC(C[C@@H]1O)C(=O)O)[C@@H]([C@@H](CO)O)O
CACTVS 3.385	CC(=O)N[C@@H]1[C@@H](O)C[C@@H](C[C@H]1[C@H](O)[C@H](O)CO)C(O)=O

Name:

(3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid;
isocarba-DANA

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).