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- ChemComp-K6L: [(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] d... -

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Basic information

EntryDatabase: PDB chemical components / ID: K6L
NameName: [(2~{R})-2-[5-(2-hexylphenyl)pentanoylamino]-3-oxidanyl-propyl] dihydrogen phosphate

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Chemical information

Composition
Formula: C20H34NO6P / Number of atoms: 62 / Formula weight: 415.461 / Formal charge: 0
Others

7yu3

Type: non-polymer / PDB classification: HETAIN / Three letter code: K6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YU3
History
Create componentSep 11, 2022
Initial releaseOct 5, 2022
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

CACTVS 3.385CCCCCCc1ccccc1CCCCC(=O)N[CH](CO)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCc1ccccc1CCCCC(=O)NC(CO)COP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCCCCCc1ccccc1CCCCC(=O)N[C@H](CO)COP(=O)(O)O

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InChI

InChI 1.06InChI=1S/C20H34NO6P/c1-2-3-4-5-10-17-11-6-7-12-18(17)13-8-9-14-20(23)21-19(15-22)16-27-28(24,25)26/h6-7,11-12,19,22H,2-5,8-10,13-16H2,1H3,(H,21,23)(H2,24,25,26)/t19-/m1/s1

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InChIKey

InChI 1.06LYWONSBDWRVEKO-LJQANCHMSA-N

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PDB entries

Showing all 6 items

PDB-7yu3:
Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556

PDB-7yu4:
Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, focused on receptor

PDB-7yu5:
Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state1

PDB-7yu6:
Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state2

PDB-7yu7:
Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state3

PDB-7yu8:
Human Lysophosphatidic Acid Receptor 1-Gi complex bound to ONO-0740556, state4

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