BioLiP

PDB

BioLiP

PDB CCD ID:

CD7

Number of entries in BioLiP:

Chemical formula:

C12 H19 N5 O7 S

InChI:

InChI=1S/C12H19N5O7S/c13-9-1-2-10(16(6-9)7-18)12(20)15-14-11(19)8-3-4-17(5-8)24-25(21,22)23/h7-8,10,13H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/b13-9-/t8-,10+/m1/s1

InChIKey:

APRDZKRWJZJQAT-NBGMFQDKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH]2CCC(=N)CN2C=O
ACDLabs 12.01	O=CN1C(CCC(/C1)=N)C(NNC(=O)C2CCN(OS(=O)(=O)O)C2)=O
OpenEye OEToolkits 2.0.6	[H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C2)OS(=O)(=O)O
CACTVS 3.385	O[S](=O)(=O)ON1CC[C@H](C1)C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O
OpenEye OEToolkits 2.0.6	C1CC(=N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O)C=O

Name:

(2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide;
open form - WCK 5153

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).