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- ChemComp-XTC: (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-ni... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTC
NameName: (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Synonyms: 9-NITROTETRACYCLINE

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Chemical information

Composition
Formula: C21H21N3O9 / Number of atoms: 54 / Formula weight: 459.406 / Formal charge: 0
Others

4aux

Type: non-polymer / PDB classification: HETAIN / Three letter code: XTC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AUX
History
Create componentMay 22, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
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)c2c(O)c3C(=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC1Cc3cc2)C(=O)N
CACTVS 3.385CN(C)[CH]1[CH]2C[CH]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CN(C)C1C2CC3Cc4ccc(c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O
OpenEye OEToolkits 1.9.2CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C21H21N3O9/c1-23(2)14-9-6-8-5-7-3-4-10(24(32)33)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-4,8-9,14,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t8-,9-,14-,21-/m0/s1

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InChIKey

InChI 1.03IEJWCNPEOOQYLP-CROFIWJMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.9.2(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-nitro-3,10,12,12a-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4aux:
Tet repressor class D in complex with 9-nitrotetracycline

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