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- ChemComp-KYO: (9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: KYO
NameName: (9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino) ...Name: (9S,14S,15R,16S,17R,18R,19R,20S,21S,25R)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-10,26-dioxo-1,3,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl benzoate

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Chemical information

Composition
Formula: C51H72N4O11 / Number of atoms: 138 / Formula weight: 917.138 / Formal charge: 0
Others

7u22

Type: non-polymer / PDB classification: HETAIN / Three letter code: KYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U22
History
Create componentFeb 23, 2022
Initial releaseOct 19, 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 12.01CC(C)CN1CCC2(CC1)Nc1c(N2)c2c3C(=O)C4(C)Oc3c(C)c(O)c2c(O)c1NC(=O)C(C)CCCC(C)C(O)C(C)C(O)C(C)C(OC(=O)c1ccccc1)C(C)C(OC)CCO4
CACTVS 3.385CO[CH]1CCO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)[CH](C)CCC[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(=O)c5ccccc5)[CH]1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O
OpenEye OEToolkits 2.0.7Cc1c(c2c3c4c1OC(C4=O)(OCCC(C(C(C(C(C(C(C(CCCC(C(=O)Nc(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C)O)C)O)C)OC(=O)c7ccccc7)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(NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)c5ccccc5)[C@@H]1C)c6NC7(CCN(CC7)CC(C)C)Nc6c4c3C2=O
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(c2O)c5c3NC6(N5)CCN(CC6)CC(C)C)C)C)O)C)O)C)OC(=O)c7ccccc7)C)OC)C)O

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InChI

InChI 1.03InChI=1S/C51H72N4O11/c1-26(2)25-55-22-20-51(21-23-55)53-38-35-36-43(58)32(8)46-37(35)47(60)50(9,66-46)64-24-19-34(63-10)29(5)45(65-49(62)33-17-12-11-13-18-33)31(7)42(57)30(6)41(56)27(3)15-14-16-28(4)48(61)52-40(44(36)59)39(38)54-51/h11-13,17-18,26-31,34,41-42,45,53-54,56-59H,14-16,19-25H2,1-10H3,(H,52,61)/t27-,28+,29+,30+,31+,34-,41-,42+,45+,50-/m0/s1

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InChIKey

InChI 1.03MCRVPMWRSBLOPF-ZGLABKAESA-N

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PDB entries

Showing all 1 items

PDB-7u22:
Mycobacterium tuberculosis RNA polymerase sigma A holoenzyme open promoter complex containing UMN-7

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