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- ChemComp-2ER: [(2R,3S,4R,5R)-5-[4-AMINOCARBONYL-5-[[(Z)-[(3R,4R)-3,4-DIHYDROXY-... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2ER
NameName: [(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[[(Z)-[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C15H25N5O15P2 / Number of atoms: 62 / Formula weight: 577.331 / Formal charge: 0
Others

2y88

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2ER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y88
History
Create componentFeb 3, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / ZINC / 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 3.352NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NC=NCC(=O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.6.1c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.352NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.6.1c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N\C=N/CC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1

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InChIKey

InChI 1.03BLKFNHOCHNCLII-GHVQHMAVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(2R,3S,4R,5R)-5-[4-aminocarbonyl-5-[[(Z)-[(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-2y88:
CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PHOSPHORIBOSYL ISOMERASE (VARIANT D11N) WITH BOUND PRFAR

PDB-5ab3:
S.enterica HisA mutant D7N, D10G, dup13-15, Q24L, G102A

PDB-9fcg:
Medicago truncatula 5'-ProFAR isomerase (HISN3) D57N mutant in complex with PrFAR

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