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- ChemComp-EOT: [(1-[(BIS-CARBOXYMETHYL-AMINO)-METHYL]-2-{4-[3-(2-HYDROXY-ETHYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EOT
NameName: [(1-[(bis-carboxymethyl-amino)-methyl]-2-{4-[3-(2-hydroxy-ethyl)-thioureido]-pheny}-ethyl)-carboxymethyl-amino]-acetic acid

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Chemical information

Composition
Formula: C20H28N4O9S / Number of atoms: 62 / Formula weight: 500.523 / Formal charge: 0
Others

1ind

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EOT / Model coordinates PDB-ID: 1IND
History
Create componentJul 8, 1999
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 10.04S=C(Nc1ccc(cc1)CC(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)NCCO
CACTVS 3.341OCCNC(=S)Nc1ccc(C[CH](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO

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SMILES CANONICAL

CACTVS 3.341OCCNC(=S)Nc1ccc(C[C@@H](CN(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NCCO

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InChI

InChI 1.03InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1

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InChIKey

InChI 1.03PQYGLZAKNWQTCV-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2',2'',2'''-{[(2S)-3-(4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)propane-1,2-diyl]dinitrilo}tetraacetic acid
OpenEye OEToolkits 1.5.02-[[(2S)-1-(bis(carboxymethyl)amino)-3-[4-(2-hydroxyethylcarbamothioylamino)phenyl]propan-2-yl]-(carboxymethyl)amino]ethanoic acid

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PDB entries

Showing all 2 items

PDB-1ind:
HOW THE ANTI-(METAL CHELATE) ANTIBODY CHA255 IS SPECIFIC FOR THE METAL ION OF ITS ANTIGEN: X-RAY STRUCTURES FOR TWO FAB'(SLASH)HAPTEN COMPLEXES WITH DIFFERENT METALS IN THE CHELATE

PDB-1ine:
HOW THE ANTI-(METAL CHELATE) ANTIBODY CHA255 IS SPECIFIC FOR THE METAL ION OF ITS ANTIGEN: X-RAY STRUCTURES FOR TWO FAB'(SLASH)HAPTEN COMPLEXES WITH DIFFERENT METALS IN THE CHELATE

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