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- ChemComp-NCZ: 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: NCZ
NameName: 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylic acid meso-2,5-dihydroxy-cyclopent-3-enyl ester

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Chemical information

Composition
Formula: C18H18O6 / Number of atoms: 42 / Formula weight: 330.332 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NCZ
History
Create componentMay 23, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / 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=C(OC1C(O)C=CC1O)c3c2cc(OC)cc(c2ccc3O)C
CACTVS 3.341COc1cc(C)c2ccc(O)c(C(=O)O[CH]3[CH](O)C=C[CH]3O)c2c1
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1ccc(c2C(=O)OC3C(C=CC3O)O)O)OC

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SMILES CANONICAL

CACTVS 3.341COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1
OpenEye OEToolkits 1.5.0Cc1cc(cc2c1ccc(c2C(=O)OC3[C@H](C=C[C@H]3O)O)O)OC

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InChI

InChI 1.03InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+

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InChIKey

InChI 1.03XILHLKXLRFUQFI-QLPKVWCKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1r,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
OpenEye OEToolkits 1.5.0[(2S,5R)-2,5-dihydroxy-1-cyclopent-3-enyl] 2-hydroxy-7-methoxy-5-methyl-naphthalene-1-carboxylate

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PDB entries

Showing all 1 items

PDB-1j5i:
Solution Structure of a Novel Chromoprotein Derived from Apo-Neocarzinostatin and a Synthetic Chromophore

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