BioLiP

PDB

BioLiP

PDB CCD ID:

C8Y

Number of entries in BioLiP:

Chemical formula:

C7 H11 N3 O5 S

InChI:

InChI=1S/C7H11N3O5S/c8-3-7-2-1-6(4-10(7)5-11)9-15-16(12,13)14/h5-7,9H,1-2,4H2,(H,12,13,14)/t6-,7+/m1/s1

InChIKey:

QMRJJHLCVKRXGQ-RQJHMYQMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(O)(=O)ONC1CCC(C#N)N(C=O)C1
OpenEye OEToolkits 2.0.6	C1CC(N(CC1NOS(=O)(=O)O)C=O)C#N
CACTVS 3.385	O[S](=O)(=O)ON[CH]1CC[CH](C#N)N(C1)C=O
OpenEye OEToolkits 2.0.6	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C#N
CACTVS 3.385	O[S](=O)(=O)ON[C@@H]1CC[C@@H](C#N)N(C1)C=O

Name:

(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carbonitrile;
open form - WCK 4234

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).