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- ChemComp-JX5: (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylami... -

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Basic information

EntryDatabase: PDB chemical components / ID: JX5
NameName: (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid

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Chemical information

Composition
Formula: C20H25IN4O9 / Number of atoms: 59 / Formula weight: 592.338 / Formal charge: 0
Others

6rbc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JX5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RBC
History
Create componentApr 10, 2019
Initial releaseMay 13, 2020
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

CACTVS 3.385OC(=O)CC[CH](NC(=O)NC[CH](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCCC(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCCC(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C20H25IN4O9/c21-12-5-3-11(4-6-12)17(29)22-9-1-2-15(26)24-14(19(32)33)10-23-20(34)25-13(18(30)31)7-8-16(27)28/h3-6,13-14H,1-2,7-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14+/m0/s1

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InChIKey

InChI 1.03AOGSPOQTLUVJFT-UONOGXRCSA-N

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PDB entries

Showing all 1 items

PDB-6rbc:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor KB1157

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