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- ChemComp-G0P: N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-ga... -

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Basic information

EntryDatabase: PDB chemical components / ID: G0P
NameName: N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide

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Chemical information

Composition
Formula: C23H35N3O8 / Number of atoms: 69 / Formula weight: 481.539 / Formal charge: 0
Others

4yw6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G0P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YW6
History
Create componentMar 20, 2015
Initial releaseSep 9, 2015
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C1CCCN1C(=O)C(CCCCN)NC(=O)c2ccc(cc2)OC3OC(CO)C(C(C3O)O)O
CACTVS 3.385NCCCC[CH](NC(=O)c1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1)C(=O)N3CCCC3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NC(CCCCN)C(=O)N2CCCC2)OC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385NCCCC[C@H](NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N3CCCC3
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C23H35N3O8/c24-10-2-1-5-16(22(32)26-11-3-4-12-26)25-21(31)14-6-8-15(9-7-14)33-23-20(30)19(29)18(28)17(13-27)34-23/h6-9,16-20,23,27-30H,1-5,10-13,24H2,(H,25,31)/t16-,17+,18-,19-,20+,23+/m0/s1

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InChIKey

InChI 1.03GCYOKNSMKQYQAG-YWAVYKJCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide
OpenEye OEToolkits 1.9.2N-[(2S)-6-azanyl-1-oxidanylidene-1-pyrrolidin-1-yl-hexan-2-yl]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-benzamide

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PDB entries

Showing all 1 items

PDB-4yw6:
Structural Insight into Divalent Galactoside Binding to Pseudomonas aeruginosa lectin LecA

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