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- ChemComp-DOF: (S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N''... -

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Basic information

EntryDatabase: PDB chemical components / ID: DOF
NameName: (S)-2-(4-nitrobenzyl)-1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate

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Chemical information

Composition
Formula: C23H33N5O10 / Number of atoms: 71 / Formula weight: 539.536 / Formal charge: 0
Others

1nc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOF / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1NC4
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 10.04[O-][N+](=O)c1ccc(cc1)CC2N(CCN(CCN(CCN(CC(=O)O)C2)CC(=O)O)CC(=O)O)CC(=O)O
CACTVS 3.341OC(=O)CN1CCN(CCN(CC(O)=O)[CH](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc2ccc(cc2)[N+]([O-])=O)CC(O)=O
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)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1

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InChIKey

InChI 1.03SQWOBSHRAUJBNP-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2',2'',2'''-[(2S)-2-(4-nitrobenzyl)-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-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1nc4:
Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd-DOTA

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