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- ChemComp-ML5: {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ML5
NameName: {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid

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Chemical information

Composition
Formula: C16H27N2O4P / Number of atoms: 50 / Formula weight: 342.37 / Formal charge: 0
Others

3v2w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ML5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3V2W
History
Create componentDec 14, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O
CACTVS 3.370CCCCCCc1cccc(NC(=O)[CH](N)CC[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N

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SMILES CANONICAL

CACTVS 3.370CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.6CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N

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InChI

InChI 1.03InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1

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InChIKey

InChI 1.03FWJRVGZWNDOOFH-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
OpenEye OEToolkits 1.7.6[(3R)-3-azanyl-4-[(3-hexylphenyl)amino]-4-oxidanylidene-butyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-3v2w:
Crystal Structure of a Lipid G protein-Coupled Receptor at 3.35A

PDB-3v2y:
Crystal Structure of a Lipid G protein-Coupled Receptor at 2.80A

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