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- ChemComp-N72: (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxid... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: N72
NameName: (2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid

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Chemical information

Composition
Formula: C11H19NO9 / Number of atoms: 40 / Formula weight: 309.27 / Formal charge: 0
Others

6tfq

Type: non-polymer / PDB classification: HETAIN / Three letter code: N72 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TFQ
History
Create componentNov 14, 2019
Initial releaseJan 22, 2020
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

CACTVS 3.385OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)O)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CN[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)O)[C@H](C(=O)O)NCC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O

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InChI

InChI 1.03InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10-/m1/s1

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InChIKey

InChI 1.03PUFNBARRTADWAC-XWPZMVOTSA-N

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PDB entries

Showing all 3 items

PDB-6tfq:
Structure in P3212 form of the PBP/SBP MoaA in complex with mannopinic acid from A.tumefacien R10

PDB-6tfx:
Structure in P21 form of the PBP/SBP MoaA in complex with mannopinic acid from A.tumefacien R10

PDB-6tg2:
Structure of the PBP/SBP MotA in complex with mannopinic acid from A.tumefacien R10

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