BioLiP

PDB

BioLiP

PDB CCD ID:

R3N

Number of entries in BioLiP:

Chemical formula:

C12 H17 N O6 S

InChI:

InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,9-10,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,9-,10-/m1/s1

InChIKey:

SVIXNOHLIBGRQI-CTNSIQBBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(C1N=C(C(S1)C2CCCO2)C(=O)O)C(=O)O)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@H]([C@@H]1N=C([C@H](S1)[C@H]2CCCO2)C(=O)O)C(=O)O)O
CACTVS 3.385	C[CH](O)[CH]([CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O)C(O)=O
CACTVS 3.385	C[C@@H](O)[C@H]([C@H]1S[C@H]([C@H]2CCCO2)C(=N1)C(O)=O)C(O)=O

Name:

(2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid;
(2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-1,3-thiazolidine-4-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).