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- ChemComp-OKD: N-({(1S)-1-CARBOXY-5-[4-(2,5,8,11,14-PENTAOXAPENTADEC-1-YL)-1H-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: OKD
NameName: N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid

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Chemical information

Composition
Formula: C24H41N5O12 / Number of atoms: 82 / Formula weight: 591.609 / Formal charge: 0
Others

2xej

Type: non-polymer / PDB classification: HETAIN / Three letter code: OKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XEJ
History
Create componentMay 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(O)C(NC(=O)NC(C(=O)O)CCCCn1nnc(c1)COCCOCCOCCOCCOC)CCC(=O)O
CACTVS 3.352COCCOCCOCCOCCOCc1cn(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)nn1
OpenEye OEToolkits 1.6.1COCCOCCOCCOCCOCc1cn(nn1)CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352COCCOCCOCCOCCOCc1cn(CCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nn1
OpenEye OEToolkits 1.6.1COCCOCCOCCOCCOCc1cn(nn1)CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H41N5O12/c1-37-8-9-38-10-11-39-12-13-40-14-15-41-17-18-16-29(28-27-18)7-3-2-4-19(22(32)33)25-24(36)26-20(23(34)35)5-6-21(30)31/h16,19-20H,2-15,17H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H2,25,26,36)/t19-,20-/m0/s1

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InChIKey

InChI 1.03USQOBCXXBZGYAH-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({(1S)-1-carboxy-5-[4-(2,5,8,11,14-pentaoxapentadec-1-yl)-1H-1,2,3-triazol-1-yl]pentyl}carbamoyl)-L-glutamic acid
OpenEye OEToolkits 1.6.1(2S)-2-[[(2S)-1-hydroxy-6-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]-1,2,3-triazol-1-yl]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-2xej:
Human glutamate carboxypeptidase II in complex with ARM-M4, urea- based inhibitor

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