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- ChemComp-2QP: N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QP
NameName: N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

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Chemical information

Composition
Formula: C21H24IN3O7 / Number of atoms: 56 / Formula weight: 557.336 / Formal charge: 0
Others

4oc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OC3
History
Create componentJan 9, 2014
Initial releaseMay 21, 2014
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 12.01Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2occc2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(oc1)CC(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1

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InChIKey

InChI 1.03XDHPABCLBICMJM-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-3-(furan-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-6-[(4-iodophenyl)carbonylamino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-4oc3:
X-ray structure of of human glutamate carboxypeptidase II (GCPII) in a complex with CFIBzL, a urea-based inhibitor N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

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