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- ChemComp-JL0: 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyc... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: JL0
NameName: 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3- ...Name: 3-[13-methyl-5,7,12,14-tetrakis(oxidanylidene)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl 3-[5,7,12,14-tetrakis(oxidanylidene)-13-(3-oxidanylpropyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl]propyl hydrogen phosphate

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Chemical information

Composition
Formula: C43H43N4O21P3 / Number of atoms: 114 / Formula weight: 1044.737 / Formal charge: 0
Others

7zkm

Type: non-polymer / PDB classification: HETAIN / Three letter code: JL0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZKM
History
Create componentMay 4, 2022
Other modificationMay 4, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 30, 2022
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OCCCO[P](O)(=O)OCCCN1C(=O)c2ccc3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c5c67)C(=O)c8ccc(C1=O)c2c38
OpenEye OEToolkits 2.0.7c1cc2c3c(ccc4c3c1C(=O)N(C4=O)CCCOP(=O)(O)O)C(=O)N(C2=O)CCCOP(=O)(O)OCCCN5C(=O)c6ccc7c8c6c(ccc8C(=O)N(C7=O)CCCOP(=O)(O)OCCCO)C5=O

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SMILES CANONICAL

CACTVS 3.385OCCCO[P](O)(=O)OCCCN1C(=O)c2ccc3C(=O)N(CCCO[P](O)(=O)OCCCN4C(=O)c5ccc6C(=O)N(CCCO[P](O)(O)=O)C(=O)c7ccc(C4=O)c5c67)C(=O)c8ccc(C1=O)c2c38
OpenEye OEToolkits 2.0.7c1cc2c3c(ccc4c3c1C(=O)N(C4=O)CCCOP(=O)(O)O)C(=O)N(C2=O)CCCOP(=O)(O)OCCCN5C(=O)c6ccc7c8c6c(ccc8C(=O)N(C7=O)CCCOP(=O)(O)OCCCO)C5=O

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InChI

InChI 1.06InChI=1S/C43H43N4O21P3/c48-18-5-23-68-71(62,63)67-22-4-17-47-42(55)30-12-10-28-34-29(11-13-31(35(30)34)43(47)56)41(54)46(40(28)53)16-3-21-66-70(60,61)65-20-2-15-45-38(51)26-8-6-24-32-25(7-9-27(33(26)32)39(45)52)37(50)44(36(24)49)14-1-19-64-69(57,58)59/h6-13,48H,1-5,14-23H2,(H,60,61)(H,62,63)(H2,57,58,59)

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InChIKey

InChI 1.06FXOSPEYPRQTGKA-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-7zkl:
X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form alpha

PDB-7zkm:
X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form beta

PDB-7zkn:
X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form gamma

PDB-7zko:
X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form delta

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