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- ChemComp-2QS: (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2QS
NameName: (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)

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Chemical information

Composition
Formula: C19H24IN3O7 / Number of atoms: 54 / Formula weight: 533.314 / Formal charge: 0
Others

4oc1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2QS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OC1
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 12.01O=C(NC(C(=O)O)CC1OC1)NC(C(=O)O)CCCCNC(=O)c2ccc(I)cc2
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C[CH]2CO2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CC2CO2)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](C[C@H]2CO2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](C[C@H]2CO2)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C19H24IN3O7/c20-12-6-4-11(5-7-12)16(24)21-8-2-1-3-14(17(25)26)22-19(29)23-15(18(27)28)9-13-10-30-13/h4-7,13-15H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-,15-/m0/s1

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InChIKey

InChI 1.03JIMADGCYCYENTN-KKUMJFAQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)
OpenEye OEToolkits 1.7.6(2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[(2S)-oxiran-2-yl]propan-2-yl]carbamoylamino]hexanoic acid

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PDB entries

Showing all 1 items

PDB-4oc1:
X-ray structure of of human glutamate carboxypeptidase II (GCPII) in a complex with COIBzL, a urea-based inhibitor (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid

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