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- ChemComp-JKR: 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxyprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: JKR
NameName: 3-[5-[3-bis(oxidanyl)phosphanyloxypropoxy]naphthalen-1-yl]oxypropyl 3-(5-oxidanylnaphthalen-1-yl)oxypropyl hydrogen phosphate

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Chemical information

Composition
Formula: C29H34O11P2 / Number of atoms: 76 / Formula weight: 620.521 / Formal charge: 0
Others

7zkl

Type: non-polymer / PDB classification: HETAIN / Three letter code: JKR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZKL
History
Create componentMay 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 3.385OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12
OpenEye OEToolkits 2.0.7c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3cccc4OCCCOP(O)O)c(c1)O

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SMILES CANONICAL

CACTVS 3.385OP(O)OCCCOc1cccc2c(OCCCO[P](O)(=O)OCCCOc3cccc4c(O)cccc34)cccc12
OpenEye OEToolkits 2.0.7c1cc2c(cccc2OCCCOP(=O)(O)OCCCOc3cccc4c3cccc4OCCCOP(O)O)c(c1)O

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InChI

InChI 1.06InChI=1S/C29H34O11P2/c30-26-12-1-9-23-22(26)8-2-13-27(23)36-17-6-20-39-42(33,34)40-21-7-18-37-29-15-4-10-24-25(29)11-3-14-28(24)35-16-5-19-38-41(31)32/h1-4,8-15,30-32H,5-7,16-21H2,(H,33,34)

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InChIKey

InChI 1.06ZWBSUQKVIPHNOV-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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