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- ChemComp-KW3: (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: KW3
NameName: (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[3-[2-[(3-phenoxyphenyl)methoxy]phenyl]propanoyloxy]propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid

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Chemical information

Composition
Formula: C30H36NO11P / Number of atoms: 79 / Formula weight: 617.581 / Formal charge: 0
Others

8h6y
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: KW3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H6Y
History
Create componentOct 21, 2022
Initial releaseDec 27, 2023
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 3.385CCOC[CH](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O)OC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7CCOCC(COC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP(=O)(O)OCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(Oc3ccccc3)c2)O[P](O)(=O)OC[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7CCOC[C@H](COC(=O)CCc1ccccc1OCc2cccc(c2)Oc3ccccc3)OP(=O)(O)OC[C@@H](C(=O)O)N

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InChI

InChI 1.06InChI=1S/C30H36NO11P/c1-2-37-19-26(42-43(35,36)40-21-27(31)30(33)34)20-39-29(32)16-15-23-10-6-7-14-28(23)38-18-22-9-8-13-25(17-22)41-24-11-4-3-5-12-24/h3-14,17,26-27H,2,15-16,18-21,31H2,1H3,(H,33,34)(H,35,36)/t26-,27+/m1/s1

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InChIKey

InChI 1.06PWIBLZZVGUIXAU-SXOMAYOGSA-N

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PDB entries

Showing all 2 items

PDB-8xbh:
Human GPR34 -Gi complex bound to M1

PDB-8xbi:
Human GPR34 -Gi complex bound to M1, receptor focused

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