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- ChemComp-82W: [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: 82W
NameName: [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0. ...Name: [(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate

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Chemical information

Composition
Formula: C28H37NO8 / Number of atoms: 74 / Formula weight: 515.595 / Formal charge: 0
Others

7pu7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 82W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PU7
History
Create componentSep 29, 2021
Initial releaseFeb 23, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / 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 3.385CO[CH]1C[CH]2C=C[CH]3[CH]4O[C]2([CH]3[CH](O)[CH](C)[CH]4OC(=O)c5[nH]ccc5)C(=C[CH](C)[CH](OC1=O)[CH](C)O)C
OpenEye OEToolkits 2.0.7CC1C=C(C23C(CC(C(=O)OC1C(C)O)OC)C=CC4C2C(C(C(C4O3)OC(=O)c5ccc[nH]5)C)O)C

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1C[C@H]2C=C[C@H]3[C@H]4O[C@@]2([C@@H]3[C@H](O)[C@@H](C)[C@H]4OC(=O)c5[nH]ccc5)C(=C/[C@@H](C)[C@H](OC1=O)[C@@H](C)O)/C
OpenEye OEToolkits 2.0.7C[C@@H]1/C=C(/[C@]23[C@@H](C[C@@H](C(=O)O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)c5ccc[nH]5)C)O)\C

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InChI

InChI 1.06InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/b14-11+/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25-,28+/m1/s1

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InChIKey

InChI 1.06YEUSSARNQQYBKH-SIMZXIQRSA-N

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PDB entries

Showing all 1 items

PDB-7pu7:
DNA polymerase from M. tuberculosis

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