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- ChemComp-ON7: {1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ON7
NameName: {1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1
Synonyms: ONO9780307

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Chemical information

Composition
Formula: C30H35NO7 / Number of atoms: 73 / Formula weight: 521.601 / Formal charge: 0
Others

4z34

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ON7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z34
History
Create componentMar 31, 2015
Initial releaseJun 3, 2015
Modify synonymsJun 5, 2020
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 12.01O=C(c1c(cn(c1)CC(C(O)c2cc(OC)c(C)c(c2)OC)CC4Cc3ccccc3C4)CC(=O)O)OC
CACTVS 3.385COC(=O)c1cn(C[CH](CC2Cc3ccccc3C2)[CH](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O
OpenEye OEToolkits 1.9.2Cc1c(cc(cc1OC)C(C(CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=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(OC)c4)cc1CC(O)=O
OpenEye OEToolkits 1.9.2Cc1c(cc(cc1OC)[C@H]([C@@H](CC2Cc3ccccc3C2)Cn4cc(c(c4)C(=O)OC)CC(=O)O)O)OC

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InChI

InChI 1.03InChI=1S/C30H35NO7/c1-18-26(36-2)12-22(13-27(18)37-3)29(34)24(11-19-9-20-7-5-6-8-21(20)10-19)16-31-15-23(14-28(32)33)25(17-31)30(35)38-4/h5-8,12-13,15,17,19,24,29,34H,9-11,14,16H2,1-4H3,(H,32,33)/t24-,29+/m0/s1

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InChIKey

InChI 1.03PMPFDANPLYTSTM-PWUYWRBVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}acetic acid
OpenEye OEToolkits 1.9.22-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methyl-phenyl)-3-oxidanyl-propyl]-4-methoxycarbonyl-pyrrol-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4z34:
Crystal Structure of Human Lysophosphatidic Acid Receptor 1 in complex with ONO9780307

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