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- ChemComp-CHW: 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: CHW
NameName: 3-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde

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Chemical information

Composition
Formula: C19H25ClO4 / Number of atoms: 49 / Formula weight: 352.852 / Formal charge: 0
Others

3ayp
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AYP
History
Create componentMay 20, 2011
Modify model coordinates codeMay 20, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseMar 13, 2013
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 12.01Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C(O)C)C=O)C
CACTVS 3.370C[CH](O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(C)O)O)C=O

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SMILES CANONICAL

CACTVS 3.370C[C@H](O)/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 1.7.2Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/[C@H](C)O)O)C=O

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InChI

InChI 1.03InChI=1S/C19H25ClO4/c1-11(6-5-7-12(2)14(4)22)8-9-15-18(23)16(10-21)13(3)17(20)19(15)24/h7-8,10,14,22-24H,5-6,9H2,1-4H3/b11-8+,12-7+/t14-/m0/s1

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InChIKey

InChI 1.03OFCDDOBCQZHXDK-KCURMNHOSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-4,6-dihydroxy-5-[(2E,6E,8S)-8-hydroxy-3,7-dimethylnona-2,6-dien-1-yl]-2-methylbenzaldehyde
OpenEye OEToolkits 1.7.23-chloranyl-5-[(2E,6E,8S)-3,7-dimethyl-8-oxidanyl-nona-2,6-dienyl]-2-methyl-4,6-bis(oxidanyl)benzaldehyde

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PDB entries

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Structure of human dihydroorotate dehydrogenase in complex with 277-9-OH

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