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BioLiP Library

PDB CCD ID: PDK
Number of entries in BioLiP: 1
Chemical formula: C47 H87 N4 O17 P
InChI: InChI=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
InChIKey: DAAFWSGIXJNAQE-RRHRGVEJSA-N
SMILES:
SoftwareSMILES
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
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
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
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
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
Name:(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;
PE-DTPA
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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