BioLiP

PDB

BioLiP

PDB CCD ID:

D6D

Number of entries in BioLiP:

Chemical formula:

C11 H20 N2 O4

InChI:

InChI=1S/C11H20N2O4/c12-8-7-5-16-11(17-7)9(10(8)15)13-3-1-2-6(13)4-14/h6-11,14-15H,1-5,12H2/t6-,7+,8+,9+,10-,11+/m0/s1

InChIKey:

NMTUCAAUKBQRDV-ZESFFYIMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1[CH](O)[CH]([CH]2OC[CH]1O2)N3CCC[CH]3CO
OpenEye OEToolkits 2.0.6	C1C[C@H](N(C1)[C@@H]2[C@H]([C@@H]([C@H]3CO[C@@H]2O3)N)O)CO
CACTVS 3.385	N[C@H]1[C@H](O)[C@H]([C@@H]2OC[C@H]1O2)N3CCC[C@H]3CO
OpenEye OEToolkits 2.0.6	C1CC(N(C1)C2C(C(C3COC2O3)N)O)CO
ACDLabs 12.01	OCC3CCCN3C1C2OCC(C(C1O)N)O2

Name:

(1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

ZINC:

ZINC000067870515

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).