BioLiP

PDB

BioLiP

PDB CCD ID:

JXG

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O6 S

InChI:

InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1

InChIKey:

DDVLLOCREWHCBP-RQJHMYQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=C[C@H](CN([C@@H]1C(=O)N)C=O)NOS(=O)(=O)O
OpenEye OEToolkits 2.0.6	CC1=CC(CN(C1C(=O)N)C=O)NOS(=O)(=O)O
ACDLabs 12.01	OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O
CACTVS 3.385	CC1=C[CH](CN(C=O)[CH]1C(N)=O)NO[S](O)(=O)=O
CACTVS 3.385	CC1=C[C@H](CN(C=O)[C@@H]1C(N)=O)NO[S](O)(=O)=O

Name:

(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide;
ETX2514 bound form

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).