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- ChemComp-ON9: 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ON9
NameName: 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid
Synonyms: ONO-9910539

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Chemical information

Composition
Formula: C32H37NO8 / Number of atoms: 78 / Formula weight: 563.638 / Formal charge: 0
Others

4z35

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ON9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z35
History
Create componentMar 31, 2015
Initial releaseJun 3, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01CC(c1c(cc(cc1OC)C(C(CC2Cc3c(C2)cccc3)Cn4cc(CCC(=O)O)c(C(=O)OC)c4)O)OC)=O
CACTVS 3.385COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O
OpenEye OEToolkits 1.9.2CC(=O)c1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C(C)=O)c(OC)c4)cc1CCC(O)=O
OpenEye OEToolkits 1.9.2CC(=O)c1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CCC(=O)O)O)OC

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InChI

InChI 1.03InChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1

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InChIKey

InChI 1.03URHZQBASTULQKJ-VVFBEHOQSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid
OpenEye OEToolkits 1.9.23-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(4-ethanoyl-3,5-dimethoxy-phenyl)-3-oxidanyl-propyl]-4-methoxycarbonyl-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-4z35:
Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO-9910539

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