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- ChemComp-7US: (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7US
NameName: (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10- ...Name: (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate

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Chemical information

Composition
Formula: C48H67N7O13 / Number of atoms: 135 / Formula weight: 950.085 / Formal charge: 0
Others

7rwi

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7US / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RWI
History
Create componentAug 20, 2021
Other modificationSep 10, 2021
Other modificationSep 24, 2021
Initial releaseMar 2, 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

ACDLabs 12.01[O-][N+](=O)c1cnc(C)n1CCN1CCC2(CC1)NC=1C(=N2)c2c3C(=O)C4(C)Oc3c(C)c(O)c2C(=O)C=1NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)CCO4
CACTVS 3.385CO[CH]1CCO[C]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CCn7c(C)ncc7[N+]([O-])=O)CC6)N=C5c4c3C2=O)NC(=O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C
OpenEye OEToolkits 2.0.7Cc1c(c2c3c4c1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC(C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CCn7c(ncc7[N+](=O)[O-])C)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CCn7c(C)ncc7[N+]([O-])=O)CC6)N=C5c4c3C2=O)NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
OpenEye OEToolkits 2.0.7Cc1c(c2c3c4c1O[C@@](C4=O)(OCC[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](CCC[C@H](C(=O)NC(=C5C3=NC6(N5)CCN(CC6)CCn7c(ncc7[N+](=O)[O-])C)C2=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

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InChI

InChI 1.03InChI=1S/C48H67N7O13/c1-23-12-11-13-24(2)46(62)50-38-37-36(51-48(52-37)15-17-53(18-16-48)19-20-54-29(7)49-22-32(54)55(63)64)33-34(42(38)60)41(59)28(6)44-35(33)45(61)47(9,68-44)66-21-14-31(65-10)25(3)43(67-30(8)56)27(5)40(58)26(4)39(23)57/h22-27,31,39-40,43,52,57-59H,11-21H2,1-10H3,(H,50,62)/t23-,24+,25+,26+,27+,31-,39-,40+,43+,47-/m0/s1

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InChIKey

InChI 1.03YCJZZHMRIASIJJ-XTGRINFNSA-N

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PDB entries

Showing all 1 items

PDB-7rwi:
Mycobacterium tuberculosis RNA polymerase sigma L holoenzyme open promoter complex containing TNP-2198

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