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- ChemComp-G9Z: agropinic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: G9Z
NameName: agropinic acid

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Chemical information

Composition
Formula: C11H17NO8 / Number of atoms: 37 / Formula weight: 291.255 / Formal charge: 0
Others

6hlx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G9Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HLX
History
Create componentSep 11, 2018
Initial releaseDec 26, 2018
External linksUniChem / ChemSpider / PubChem / 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)[CH](O)CN1[CH](C=CC1=O)C(O)=O
OpenEye OEToolkits 2.0.6C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O
OpenEye OEToolkits 2.0.6C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1

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InChIKey

InChI 1.03WYIHPABVKQQJFB-SZWOQXJISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-5-oxidanylidene-1-[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]-2~{H}-pyrrole-2-carboxylic acid

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PDB entries

Showing all 4 items

PDB-6hlx:
Structure of the PBP AgaA in complex with agropinic acid from A.tumefacien R10

PDB-6hly:
Structure in P212121 form of the PBP AgtB in complex with agropinic acid from A.tumefacien R10

PDB-6hlz:
Structure in C2 form of the PBP AgtB from A.tumefacien R10 in complex with agropinic acid

PDB-6hm2:
Structure in P1 form of the PBP AgtB in complex with agropinic acid from A.tumefacien R10

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