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- ChemComp-7D9: (16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7D9
NameName: (16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17) ...Name: (16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid

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Chemical information

Composition
Formula: C22H31N4O12PS / Number of atoms: 71 / Formula weight: 606.54 / Formal charge: 0
Others

5m1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7D9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M1E
History
Create componentOct 10, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / 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

CACTVS 3.385Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3
OpenEye OEToolkits 2.0.6Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C

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InChI

InChI 1.03InChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1

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InChIKey

InChI 1.03TZDQUUMSMXVHAK-LWGWVAHUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid

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PDB entries

Showing all 1 items

PDB-5m1e:
Crystal structure of N-terminally tagged UbiD from E. coli reconstituted with prFMN cofactor

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