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- ChemComp-MWY: (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetrameth... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MWY
NameName: (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
Commentantibiotic, inhibitor*YM

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Chemical information

Composition
Formula: C24H38N4O4S / Number of atoms: 71 / Formula weight: 478.648 / Formal charge: 0
Others

6ooa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OOA
History
Create componentApr 23, 2019
Initial releaseSep 11, 2019
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01CCC3(C)CC(OC(CSc1nnc(N)n1)=O)C2(C4C(CCC2C)(C(C3O)C)CCC4=O)C
CACTVS 3.385CC[C]1(C)C[CH](OC(=O)CSc2n[nH]c(N)n2)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O
OpenEye OEToolkits 2.0.7CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C

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SMILES CANONICAL

CACTVS 3.385CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
OpenEye OEToolkits 2.0.7CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C

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InChI

InChI 1.03InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1

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InChIKey

InChI 1.03FMHQJXGMLMSMLC-WBUYAQKGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
OpenEye OEToolkits 2.0.7[(1~{S},2~{R},3~{S},4~{R},6~{R},7~{R},8~{R},14~{R})-4-ethyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.0^{1,8}]tetradecanyl] 2-[(5-azanyl-1~{H}-1,2,4-triazol-3-yl)sulfanyl]ethanoate

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PDB entries

Showing all 2 items

PDB-6ooa:
Human CYP3A4 bound to a drug substrate

PDB-7sv2:
Human Cytochrome P450 (CYP) 3A5 ternary complex with azamulin

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