BioLiP

PDB

BioLiP

PDB CCD ID:

NOK

Number of entries in BioLiP:

Chemical formula:

C8 H16 N2 O4

InChI:

InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1

InChIKey:

GBRAQQUMMCVTAV-LXGUWJNJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	CC(=O)NC1CNC(C(C1O)O)CO
CACTVS 3.341	CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO
ACDLabs 10.04	O=C(NC1C(O)C(O)C(NC1)CO)C

Name:

2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN

ChEMBL:

CHEMBL382689

ZINC:

ZINC000005167384

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).