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- ChemComp-2TC: (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TC
NameName: (4S,4as,6S,8as)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8A-dihydroxy-1,8-dioxo-1,4,4A,5,6,7,8,8A-octahydronaphthalene-2-carbonitrile
Synonyms: 7-CHLOR-2-CYANO-ISO-TETRACYCLINE

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Chemical information

Composition
Formula: C22H21ClN2O7 / Number of atoms: 53 / Formula weight: 460.864 / Formal charge: 0
Others

2x6o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2TC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X6O
History
Create componentFeb 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C#N)=C(O)C4N(C)C
CACTVS 3.352CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C#N)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34
OpenEye OEToolkits 1.6.1CC1(c2c(ccc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C#N)O)N(C)C

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SMILES CANONICAL

CACTVS 3.352CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C#N)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34
OpenEye OEToolkits 1.6.1C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C#N)O)N(C)C

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InChI

InChI 1.03InChI=1S/C22H21ClN2O7/c1-21(16-12(23)4-5-13(26)15(16)20(30)32-21)9-6-11-17(25(2)3)18(28)10(8-24)19(29)22(11,31)14(27)7-9/h4-5,9,11,17,26,28,31H,6-7H2,1-3H3/t9-,11-,17-,21-,22-/m0/s1

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InChIKey

InChI 1.03LLGMOYSDYFLOGF-REEKZYMCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,4aS,6S,8aS)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonitrile
OpenEye OEToolkits 1.6.1(4S,4aS,6S,8aS)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-4-dimethylamino-3,8a-dihydroxy-1,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carbonitrile

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PDB entries

Showing all 1 items

PDB-2x6o:
Tet Repressor class D in complex with 7-chlor-2-cyano-iso- tetracycline

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