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- ChemComp-ITC: ISO-7-CHLORTETRACYCLINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ITC
NameName: iso-7-chlortetracycline
Synonyms: (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-CARBOXAMIDE

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Chemical information

Composition
Formula: C22H23ClN2O8 / Number of atoms: 56 / Formula weight: 478.88 / Formal charge: 0
Others

2x9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ITC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X9D
History
Create componentMar 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / 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(=O)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)=O)[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(=O)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)=O)[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(=O)N)O)N(C)C

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InChI

InChI 1.03InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,28,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1

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InChIKey

InChI 1.03GFSLIMZISCAANG-AXVXPIMKSA-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-carboxamide
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-carboxamide

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PDB entries

Showing all 3 items

PDB-2x9d:
Tet repressor (class D) in complex with iso-7-chlortetracycline

PDB-4b1r:
Tetracycline repressor class D mutant H100A in complex with iso-7- Chlortetracycline

PDB-4v2g:
Tetracycline repressor TetR(D) bound to chlortetracycline and iso- chlortetracycline

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