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- ChemComp-D2C: (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: D2C
NameName: (2S,4S,4ar,5as,6S,11R,11as,12R,12ar)-7-chloro-4-(dimethylamino)-6,10,11,12-tetrahydroxy-1,3-dioxo-1,2,3,4,4A,5,5A,6,11,11A,12,12A-dodecahydrotetracene-2-carboxamide

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Chemical information

Composition
Formula: C21H25ClN2O7 / Number of atoms: 56 / Formula weight: 452.885 / Formal charge: 0
Others

2f4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D2C / Model coordinates PDB-ID: 2F4V
History
Create componentApr 21, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c2c(c(Cl)ccc2O)C3O)C4O
CACTVS 3.341CN(C)[CH]1[CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)[CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O
OpenEye OEToolkits 1.5.0CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O

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SMILES CANONICAL

CACTVS 3.341CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)[C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O)C1=O
OpenEye OEToolkits 1.5.0CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O

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InChI

InChI 1.03InChI=1S/C21H25ClN2O7/c1-24(2)15-6-5-7-11(17(27)10(6)19(29)14(20(15)30)21(23)31)18(28)13-9(25)4-3-8(22)12(13)16(7)26/h3-4,6-7,10-11,14-18,25-28H,5H2,1-2H3,(H2,23,31)/t6-,7+,10-,11+,14+,15+,16+,17+,18-/m1/s1

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InChIKey

InChI 1.03DMSXRSJJYGANOR-VAVXRSHRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4S,4aR,5aS,6S,11R,11aS,12R,12aR)-7-chloro-4-(dimethylamino)-6,10,11,12-tetrahydroxy-1,3-dioxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.5.0(4S,4aR,5aS,6S,12aR)-7-chloro-4-dimethylamino-6,10,11,12-tetrahydroxy-1,3-dioxo-4a,5,5a,6,11,11a,12,12a-octahydro-4H-tetracene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2f4v:
30S ribosome + designer antibiotic

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