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- ChemComp-3LT: (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxy... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3LT
NameName: (4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid

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Chemical information

Composition
Formula: C19H32N4O11 / Number of atoms: 66 / Formula weight: 492.478 / Formal charge: 0
Others

4pi9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PI9
History
Create componentSep 19, 2014
Other modificationOct 3, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 12.01C1(OC(C(C(C1NC(=O)C)OC(C(NC(C)C(=O)NC(C(=O)N)CCC(=O)O)=O)C)O)CO)O
CACTVS 3.385C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C(N)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(N)=O
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1

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InChIKey

InChI 1.03BSOQXXWZTUDTEL-ZUYCGGNHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}-5-amino-5-oxopentanoic acid (non-preferred name)
OpenEye OEToolkits 1.9.2(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-4pi9:
Crystal structure of S. Aureus Autolysin E in complex with muropeptide NAM-L-ALA-D-iGLU

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