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- ChemComp-2R7: N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine -

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Basic information

EntryDatabase: PDB chemical components / ID: 2R7
NameName: N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine

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Chemical information

Composition
Formula: C18H22IN3O6 / Number of atoms: 50 / Formula weight: 503.288 / Formal charge: 0
Others

4oc0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2R7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OC0
History
Create componentJan 10, 2014
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC2(CC2)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)NC2(CC2)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1

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InChIKey

InChI 1.03VRNHYZLBDDWTFH-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
OpenEye OEToolkits 1.7.61-[[(2S)-6-[(4-iodophenyl)carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]cyclopropane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4oc0:
X-ray structure of of human glutamate carboxypeptidase II (GCPII) in a complex with CCIBzL, a urea-based inhibitor N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine

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