BioLiP

PDB

BioLiP

PDB CCD ID:

D8M

Number of entries in BioLiP:

Chemical formula:

C13 H19 N3 O4

InChI:

InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1

InChIKey:

BIGFPMOCLWRIMB-JULQROHOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH]1O
CACTVS 3.385	NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6	c1ccnc(c1)CNC(=O)CC2C(C(C(O2)CN)O)O
OpenEye OEToolkits 2.0.6	c1ccnc(c1)CNC(=O)C[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)O
ACDLabs 12.01	OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN

Name:

2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide

ZINC:

ZINC000225394883

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).