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- ChemComp-DOE: (S)-2-(4-(2-(2-HYDROXYETHYLTHIO)-ACETAMIDO)-BENZYL)-1,4,7,10-TETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: DOE
NameName: (S)-2-(4-(2-(2-hydroxyethylthio)-acetamido)-benzyl)-1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate

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Chemical information

Composition
Formula: C27H41N5O10S / Number of atoms: 84 / Formula weight: 627.707 / Formal charge: 0
Others

1nc2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOE / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1NC2
History
Create componentDec 12, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / 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 10.04O=C(Nc1ccc(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O)CSCCO
CACTVS 3.341OCCSCC(=O)Nc1ccc(C[CH]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO

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SMILES CANONICAL

CACTVS 3.341OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H]2C[N@](CC[N@](CC[N@](CC[N@]2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)NC(=O)CSCCO

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InChI

InChI 1.03InChI=1S/C27H41N5O10S/c33-11-12-43-19-23(34)28-21-3-1-20(2-4-21)13-22-14-31(17-26(39)40)8-7-29(15-24(35)36)5-6-30(16-25(37)38)9-10-32(22)18-27(41)42/h1-4,22,33H,5-19H2,(H,28,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t22-/m0/s1

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InChIKey

InChI 1.03PMSNEOWGSKSXKR-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2',2'',2'''-{(2S)-2-[4-({[(2-hydroxyethyl)sulfanyl]acetyl}amino)benzyl]-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl}tetraacetic acid
OpenEye OEToolkits 1.5.02-[(1S,2S,4S,7S,10R)-4,7,10-tris(carboxymethyl)-2-[[4-[2-(2-hydroxyethylsulfanyl)ethanoylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1nc2:
Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Y-DOTA

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