ChemComp-C9D: (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)am...

Basic information

• Entry: Database: PDB chemical components / ID: C9D
• Name: Name: (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide; Synonyms: open form - WCK 5153

Chemical information

Composition

Formula: C₁₂H₂₁N₅O₇S / Number of atoms: 46 / Formula weight: 379.389 / Formal charge: 0

Others

6b1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B1X

History

Create component	Sep 20, 2017
Initial release	Aug 1, 2018
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2)=O)(O)=O
• CACTVS 3.385: O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NNC(=O)[CH]2CCNC2
• OpenEye OEToolkits 2.0.6: C1CC(N(CC1NOS(=O)(=O)O)C=O)C(=O)NNC(=O)C2CCNC2

SMILES CANONICAL

• CACTVS 3.385: O[S](=O)(=O)ON[C@@H]1CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCNC2
• 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

InChI

• InChI 1.03: 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

• InChI 1.03: MPNPDELHXLJIKQ-BBBLOLIVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
• OpenEye OEToolkits 2.0.6: [[(3~{R},6~{S})-1-methanoyl-6-[[[(3~{R})-pyrrolidin-3-yl]carbonylamino]carbamoyl]piperidin-3-yl]amino] hydrogen sulfate

PDB entries

Showing all 2 items

PDB-6b1x:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by soaking

PDB-7kis:
Crystal structure of Pseudomonas aeruginosa PBP2 in complex with WCK 5153