BioLiP

PDB

BioLiP

PDB CCD ID:

MK7

Number of entries in BioLiP:

Chemical formula:

C12 H22 N4 O6 S

InChI:

InChI=1S/C12H22N4O6S/c17-8-16-7-10(15-22-23(19,20)21)1-2-11(16)12(18)14-9-3-5-13-6-4-9/h8-11,13,15H,1-7H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1

InChIKey:

VGHMECNLFQGIJM-MNOVXSKESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC2
CACTVS 3.385	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NC2CCNCC2
ACDLabs 12.01	O=CN2C(C(=O)NC1CCNCC1)CCC(NOS(=O)(=O)O)C2
CACTVS 3.385	O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2
OpenEye OEToolkits 1.7.6	C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NC2CCNCC2

Name:

(2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide;
MK-7655, bound form

ZINC:

ZINC000098209180

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).