BioLiP

PDB

BioLiP

PDB CCD ID:

W72

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O9

InChI:

InChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21)/t4-,5-,6+,7-,8-,9+,10-/m1/s1

InChIKey:

ULVYPTHABPSARY-OMCDLXCCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1[CH](O)[CH](O)CN1C[CH](O)[CH](O)[CH](O)[CH](O)C(O)=O
OpenEye OEToolkits 1.5.0	C1C(C(C(N1CC(C(C(C(C(=O)O)O)O)O)O)CO)O)O
OpenEye OEToolkits 1.5.0	C1[C@H]([C@@H]([C@H]([N@@]1C[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)CO)O)O
ACDLabs 10.04	O=C(O)C(O)C(O)C(O)C(O)CN1C(C(O)C(O)C1)CO
CACTVS 3.341	OC[C@@H]1[C@@H](O)[C@H](O)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

Name:

6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID

ZINC:

ZINC000058649978

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).