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- ChemComp-NCS: SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROX... -

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Basic information

EntryDatabase: PDB chemical components / ID: NCS
NameName: spiro[[7-methoxy-5-methyl-1,2-dihydro-naphthalene]-3,1'-[5-hydroxy-9-[2-methylamino-2,6-dideoxygalactopyranosyl-oxy]-5-(2-oxo-[1,3]dioxolan-4-yl)-3A,5,9,9A-tetrahydro-3H-1-oxa-cyclopenta[A]-S-indacen-2-one]]

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Chemical information

Composition
Formula: C35H36NO12 / Number of atoms: 84 / Formula weight: 662.66 / Formal charge: 1
Others

2neo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NCS / Model coordinates PDB-ID: 2NEO
History
Create componentJul 8, 1999
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=C1OCC(O1)C3(O)c2cc7c(cc2C=C3)C(OC4OC(C(O)C(O)C4[NH2+]C)C)C8OC(=O)C6(c5cc(OC)cc(c5C=CC6=O)C)C78
CACTVS 3.341C[NH2+][CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH]3OC(=O)[C]4([CH]3c5cc6c(C=C[C]6(O)[CH]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1C=CC(=O)C23C4c5cc6c(cc5C(C4OC3=O)OC7C(C(C(C(O7)C)O)O)[NH2+]C)C=CC6(C8COC(=O)O8)O)OC

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SMILES CANONICAL

CACTVS 3.341C[NH2+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@@H]3OC(=O)[C@]4([C@@H]3c5cc6c(C=C[C@]6(O)[C@H]7COC(=O)O7)cc25)C(=O)C=Cc8c(C)cc(OC)cc48
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1C=CC(=O)[C@]23[C@@H]4c5cc6c(cc5[C@H]([C@@H]4OC3=O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)[NH2+]C)C=C[C@@]6([C@H]8COC(=O)O8)O)OC

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InChI

InChI 1.03InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1

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InChIKey

InChI 1.03OBDNPHCYNBAIOJ-KDIFMUJMSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(3S,3aS,5R,9R,9aR)-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)-alpha-D-galactopyranoside

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PDB entries

Showing all 2 items

PDB-1kvh:
NCSi-gb-bulge-DNA complex induced formation of a DNA bulge structure by a molecular wedge ligand-post-activated neocarzinostatin chromophore

PDB-2neo:
SOLUTION NMR STRUCTURE OF A TWO-BASE DNA BULGE COMPLEXED WITH AN ENEDIYNE CLEAVING ANALOG, 11 STRUCTURES

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