BioLiP

PDB

BioLiP

PDB CCD ID:

NXL

Number of entries in BioLiP:

120

Chemical formula:

C7 H13 N3 O6 S

InChI:

InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1

InChIKey:

WJDGWXPPFHLLNL-RITPCOANSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O
OpenEye OEToolkits 1.7.6	C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
OpenEye OEToolkits 1.7.6	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N
CACTVS 3.385	NC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O

Name:

(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide;
avibactam, bound form;
NXL104, bound form

ZINC:

ZINC000098209247

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).