BioLiP

PDB

BioLiP

PDB CCD ID:

OP0

Number of entries in BioLiP:

Chemical formula:

C9 H18 N4 O7 S

InChI:

InChI=1S/C9H18N4O7S/c10-3-4-19-12-9(15)8-2-1-7(5-13(8)6-14)11-20-21(16,17)18/h6-8,11H,1-5,10H2,(H,12,15)(H,16,17,18)/t7-,8+/m1/s1

InChIKey:

YTAWXXHGLPATIN-SFYZADRCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=CN1C(C(=O)NOCCN)CCC(NOS(=O)(=O)O)C1
OpenEye OEToolkits 1.9.2	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN
OpenEye OEToolkits 1.9.2	C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NOCCN
CACTVS 3.385	NCCONC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
CACTVS 3.385	NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O

Name:

(2S,5R)-N-(2-aminoethoxy)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide

ZINC:

ZINC000263621307

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).