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- ChemComp-ON3: 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ON3
NameName: 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropan
Synonyms: ONO-3080573

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Chemical information

Composition
Formula: C31H34O7 / Number of atoms: 72 / Formula weight: 518.597 / Formal charge: 0
Others

4z36

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ON3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z36
History
Create componentMar 31, 2015
Initial releaseJun 3, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / GtoPharmacology / 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 12.01c1(cc(c(c(c1)OC)C)OC)C(C(COc2ccc(cc2)C3(C(O)=O)CC3)OC4Cc5c(C4)cccc5)O
CACTVS 3.385COc1cc(cc(OC)c1C)[CH](O)[CH](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
OpenEye OEToolkits 1.9.2Cc1c(cc(cc1OC)C(C(COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
OpenEye OEToolkits 1.9.2Cc1c(cc(cc1OC)[C@H]([C@H](COc2ccc(cc2)C3(CC3)C(=O)O)OC4Cc5ccccc5C4)O)OC

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InChI

InChI 1.03InChI=1S/C31H34O7/c1-19-26(35-2)16-22(17-27(19)36-3)29(32)28(38-25-14-20-6-4-5-7-21(20)15-25)18-37-24-10-8-23(9-11-24)31(12-13-31)30(33)34/h4-11,16-17,25,28-29,32H,12-15,18H2,1-3H3,(H,33,34)/t28-,29+/m0/s1

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InChIKey

InChI 1.03FVESDCZDESZGHA-URLMMPGGSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid
OpenEye OEToolkits 1.9.21-[4-[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propoxy]phenyl]cyclopropane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4z36:
Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO-3080573

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