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- ChemComp-3S2: [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3S2
NameName: [(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid

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Chemical information

Composition
Formula: C11H22N4O5S / Number of atoms: 43 / Formula weight: 322.381 / Formal charge: 0
Others

3s22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3S2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3S22
History
Create componentMay 17, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1
CACTVS 3.370CNCCCCNC(=O)N1CC[CH](N[S](O)(=O)=O)[CH]1C=O
OpenEye OEToolkits 1.7.2CNCCCCNC(=O)N1CCC(C1C=O)NS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=O)[C@H]1C=O
OpenEye OEToolkits 1.7.2CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1

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InChIKey

InChI 1.03KICDPLXBZKSLNF-NXEZZACHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid
OpenEye OEToolkits 1.7.2[(2S,3R)-2-methanoyl-1-[4-(methylamino)butylcarbamoyl]pyrrolidin-3-yl]sulfamic acid

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PDB entries

Showing all 1 items

PDB-3s22:
AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with an inhibitor

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