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- ChemComp-J0J: D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: J0J
NameName: D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine

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Chemical information

Composition
Formula: C18H31N5O9 / Number of atoms: 63 / Formula weight: 461.467 / Formal charge: 0
Others

4bol

DAL

DGL

API

DAL

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4bol / Subcomponent: DAL, DGL, API, DAL
History
Create componentMay 21, 2013
Modify subcomponent listMay 22, 2013
Initial releaseJul 17, 2013
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 12.01O=C(NC(C(=O)O)CCC(=O)NC(C(=O)NC(C(=O)O)C)CCCC(C(=O)O)N)C(N)C
CACTVS 3.370C[CH](N)C(=O)N[CH](CCC(=O)N[CH](CCC[CH](N)C(O)=O)C(=O)N[CH](C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(O)=O)C(=O)N[C@H](C)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)N

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InChI

InChI 1.03InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/t8-,9-,10-,11+,12-/m1/s1

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InChIKey

InChI 1.03VFGFFQOPKZHQLZ-PZWNZHSQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-alanyl-N-[(2S,6R)-6-amino-6-carboxy-1-{[(1R)-1-carboxyethyl]amino}-1-oxohexan-2-yl]-D-glutamine
OpenEye OEToolkits 1.7.6(2R,6S)-2-azanyl-6-[[(4R)-4-[[(2R)-2-azanylpropanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-7-oxidanylidene-7-[[(2R)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]heptanoic acid

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PDB entries

Showing all 1 items

PDB-4bol:
Crystal structure of AmpDh2 from Pseudomonas aeruginosa in complex with pentapeptide

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