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- ChemComp-J89: (2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: J89
NameName: (2~{S})-2-azanyl-4-(4-octylphenyl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]butan-1-ol

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Chemical information

Composition
Formula: C19H34NO5P / Number of atoms: 60 / Formula weight: 387.451 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: J89 / Ideal coordinates details: Corina
History
Create componentApr 23, 2021
Initial releaseSep 29, 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

CACTVS 3.385CCCCCCCCc1ccc(CC[C](N)(CO)CO[P](O)(O)=O)cc1
OpenEye OEToolkits 2.0.7CCCCCCCCc1ccc(cc1)CCC(CO)(COP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCc1ccc(CC[C@](N)(CO)CO[P](O)(O)=O)cc1
OpenEye OEToolkits 2.0.7CCCCCCCCc1ccc(cc1)CC[C@](CO)(COP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1

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InChIKey

InChI 1.03LRFKWQGGENFBFO-IBGZPJMESA-N

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PDB entries

Showing all 4 items

PDB-7eo2:
Cryo-EM of Sphingosine 1-phosphate receptor 1 / Gi complex bound to FTY720p

PDB-7ew2:
Cryo-EM structure of pFTY720-bound Sphingosine 1-phosphate receptor 3 in complex with Gi protein

PDB-7vif:
Cryo-EM structure of Gi coupled Sphingosine 1-phosphate receptor bound with (S)-FTY720-P

PDB-7yud:
FTY720p-bound human SPNS2

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