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- ChemComp-S2A: (1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPI... -

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Basic information

EntryDatabase: PDB chemical components / ID: S2A
NameName: (1R,3A'S,10'S,10A'R)-7-methoxy-2-oxo-10',10A'-dihydro-2H,3A'H-spiro[naphthalene-1,3'-pentaleno[1,2-B]naphthalen]-10'-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside
Synonyms: SPIROCYCLIC ALKENE

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Chemical information

Composition
Formula: C33H33NO6 / Number of atoms: 73 / Formula weight: 539.618 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: S2A / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 10, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / 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=C7C=Cc1ccc(OC)cc1C76C=CC5C(OC2OC(C(O)C(O)C2NC)C)c4cc3ccccc3cc4C56
CACTVS 3.341CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH]3C=C[C]4([CH]3c5cc6ccccc6cc25)C(=O)C=Cc7ccc(OC)cc47
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2c3cc4ccccc4cc3C5C2C=CC56c7cc(ccc7C=CC6=O)OC)NC)O)O

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SMILES CANONICAL

CACTVS 3.341CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3C=C[C@]4([C@@H]3c5cc6ccccc6cc25)C(=O)C=Cc7ccc(OC)cc47
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2c3cc4ccccc4cc3[C@@H]5[C@H]2C=C[C@]56c7cc(ccc7C=CC6=O)OC)NC)O)O

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InChI

InChI 1.03InChI=1S/C33H33NO6/c1-17-29(36)30(37)28(34-2)32(39-17)40-31-22-12-13-33(25-16-21(38-3)10-8-18(25)9-11-26(33)35)27(22)23-14-19-6-4-5-7-20(19)15-24(23)31/h4-17,22,27-32,34,36-37H,1-3H3/t17-,22-,27+,28-,29+,30-,31+,32-,33-/m1/s1

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InChIKey

InChI 1.03JDIJVHOCLRRXFM-ILPMIGAWSA-N

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PDB entries

Showing all 1 items

PDB-2oey:
Solution Structure of a Designed Spirocyclic Helical Ligand Binding at a Two-Base Bulge Site in DNA

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