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- ChemComp-DNB: (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DNB
NameName: (2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Synonyms: Diaminophenyl iminoribitol

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Chemical information

Composition
Formula: C11H17N3O3 / Number of atoms: 34 / Formula weight: 239.271 / Formal charge: 0
Others

3g5i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DNB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G5I
History
Create componentFeb 12, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04OC2C(c1ccc(N)c(N)c1)NC(CO)C2O
CACTVS 3.341Nc1ccc(cc1N)[CH]2N[CH](CO)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2C(C(C(N2)CO)O)O)N)N

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SMILES CANONICAL

CACTVS 3.341Nc1ccc(cc1N)[C@@H]2N[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@H]2[C@@H]([C@@H]([C@H](N2)CO)O)O)N)N

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InChI

InChI 1.03InChI=1S/C11H17N3O3/c12-6-2-1-5(3-7(6)13)9-11(17)10(16)8(4-15)14-9/h1-3,8-11,14-17H,4,12-13H2/t8-,9+,10-,11+/m1/s1

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InChIKey

InChI 1.03YAYMFJWCRXEXGZ-YTWAJWBKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0(2S,3S,4R,5R)-2-(3,4-diaminophenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

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PDB entries

Showing all 2 items

PDB-3g5i:
Crystal Structure of the E.coli RihA pyrimidine nucleosidase bound to a iminoribitol-based inhibitor

PDB-3mkn:
Crystal structure of the E. coli pyrimidine nucleosidase YeiK bound to a competitive inhibitor

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