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- ChemComp-0VR: 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VR
NameName: 1-(O-carboxy-phenylamino)-1-deoxy-D-ribulose-5-phosphate
Synonyms: 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribitol

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Chemical information

Composition
Formula: C12H18NO9P / Number of atoms: 41 / Formula weight: 351.246 / Formal charge: 0
Others

4ewn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EWN
History
Create componentJul 13, 2012
Initial releaseNov 30, 2012
Modify synonymsJun 5, 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

ACDLabs 12.01O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
CACTVS 3.370O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)O)NC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11-/m0/s1

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InChIKey

InChI 1.03AULMJMUNCOBRHC-AXFHLTTASA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.7.62-[[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-4ewn:
Structure of HisF-D130V+D176V with bound rCdRP

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