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- ChemComp-PDK: (10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: PDK
NameName: (10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide
Synonyms: PE-DTPA

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Chemical information

Composition
Formula: C47H87N4O17P / Number of atoms: 156 / Formula weight: 1011.184 / Formal charge: 0
Others

3a7c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PDK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A7C
History
Create componentSep 30, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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 11.02O=C(NCCOP(=O)(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
CACTVS 3.352CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC

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SMILES CANONICAL

CACTVS 3.352CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCNC(=O)C[N@](CC[N@@](CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC

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InChI

InChI 1.03InChI=1S/C47H87N4O17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-46(61)65-38-40(68-47(62)26-24-22-20-18-16-14-12-10-8-6-4-2)39-67-69(63,64)66-32-27-48-41(52)33-50(35-43(55)56)30-28-49(34-42(53)54)29-31-51(36-44(57)58)37-45(59)60/h40H,3-39H2,1-2H3,(H,48,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,63,64)/t40-/m1/s1

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InChIKey

InChI 1.03DAAFWSGIXJNAQE-RRHRGVEJSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(10S,13R)-3-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-10-hydroxy-5,16-dioxo-13-(tetradecanoyloxy)-9,11,15-trioxa-3,6-diaza-10-phosphanonacosan-1-oic acid 10-oxide
OpenEye OEToolkits 1.6.12-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethylamino]-2-oxo-ethyl]amino]ethyl]amino]ethanoic acid

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PDB entries

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PDB-3a7c:
Crystal structure of TLR2-PE-DTPA complex

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