BioLiP

PDB

BioLiP

PDB CCD ID:

2J4

Number of entries in BioLiP:

Chemical formula:

C7 H12 N2 O4 S

InChI:

InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1

InChIKey:

PUFNZEXJKQHIQN-QZABAPFNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)SC(=N2)N)O)O)O
CACTVS 3.341	NC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
ACDLabs 10.04	N1=C(SC2OC(C(O)C(O)C12)CO)N
OpenEye OEToolkits 1.5.0	C(C1C(C(C2C(O1)SC(=N2)N)O)O)O
CACTVS 3.341	NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1

Name:

(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

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).