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- ChemComp-DDI: SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: DDI
NameName: spiro[naphthalene-2(3H),3'(10'H)-pentaleno[1,2-B]naphthalene]-3,10'-dione, 2'-[(2-amino-2-deoxy-B-D-gulopyranosyl)oxy]-1,1',2',3'A,4,10'A-hexahydro-,(2'R,3'as,10'ar)-(9ci)

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Chemical information

Composition
Formula: C31H31NO7 / Number of atoms: 70 / Formula weight: 529.58 / Formal charge: 0
Others

1r4e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DDI / Model coordinates PDB-ID: 1R4E
History
Create componentMay 12, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=C6c2cc1ccccc1cc2C7C4(c3ccccc3CCC4=O)C(OC5OC(C(O)C(O)C5N)CO)CC67
CACTVS 3.341N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2C[CH]3[CH](c4cc5ccccc5cc4C3=O)[C]26C(=O)CCc7ccccc67
OpenEye OEToolkits 1.5.0c1ccc2cc3c(cc2c1)C4C(C3=O)CC(C45c6ccccc6CCC5=O)OC7C(C(C(C(O7)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]3[C@H](c4cc5ccccc5cc4C3=O)[C@@]26C(=O)CCc7ccccc67
OpenEye OEToolkits 1.5.0c1ccc2cc3c(cc2c1)[C@H]4[C@@H](C3=O)C[C@@H]([C@@]45c6ccccc6CCC5=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C31H31NO7/c32-26-29(37)28(36)22(14-33)38-30(26)39-24-13-20-25(31(24)21-8-4-3-5-15(21)9-10-23(31)34)18-11-16-6-1-2-7-17(16)12-19(18)27(20)35/h1-8,11-12,20,22,24-26,28-30,33,36-37H,9-10,13-14,32H2/t20-,22+,24-,25-,26+,28+,29+,30-,31-/m0/s1

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InChIKey

InChI 1.03QJIOPAVNMIETIF-DERWUGRYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2'S,3a'R,10a'S)-2,10'-dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-beta-D-glucopyranoside

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PDB entries

Showing all 2 items

PDB-1p96:
Solution Structure of a Wedge-Shaped Synthetic Molecule at a Two-Base Bulge Site in DNA

PDB-1r4e:
Solution structure of the Complex Formed between a Left-Handed Wedge-Shaped Spirocyclic Molecule and Bulged DNA

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