BioLiP

PDB

BioLiP

PDB CCD ID:

C9D

Number of entries in BioLiP:

Chemical formula:

C12 H21 N5 O7 S

InChI:

InChI=1S/C12H21N5O7S/c18-7-17-6-9(16-24-25(21,22)23)1-2-10(17)12(20)15-14-11(19)8-3-4-13-5-8/h7-10,13,16H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/t8-,9-,10+/m1/s1

InChIKey:

MPNPDELHXLJIKQ-BBBLOLIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCNC2
CACTVS 3.385	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC2
ACDLabs 12.01	O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2)=O)(O)=O
OpenEye OEToolkits 2.0.6	C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CCNC2
OpenEye OEToolkits 2.0.6	C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)[C@@H]2CCNC2

Name:

(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]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).