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- ChemComp-G56: (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: G56
NameName: (2S)-3-phenyl-2-[2-[4-(trifluoromethyloxy)phenoxy]ethanoylamino]propanoic acid

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Chemical information

Composition
Formula: C18H16F3NO5 / Number of atoms: 43 / Formula weight: 383.319 / Formal charge: 0
Others

7ckn

Type: non-polymer / PDB classification: HETAIN / Three letter code: G56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CKN
History
Create componentJul 22, 2020
Initial releaseSep 8, 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 3.385OC(=O)[CH](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H](Cc1ccccc1)NC(=O)COc2ccc(OC(F)(F)F)cc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)COc2ccc(cc2)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H16F3NO5/c19-18(20,21)27-14-8-6-13(7-9-14)26-11-16(23)22-15(17(24)25)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,22,23)(H,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03BLLJCGYPRKIGQL-HNNXBMFYSA-N

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PDB entries

Showing all 3 items

PDB-7ckn:
Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with Isopropylamine

PDB-7con:
Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine in complex with n-Propylamine

PDB-7czi:
Structure of the CYP102A1 Haem Domain with N-{2-[4-(Trifluoromethoxy)phenoxy]}acetoyl-L-Phenylalanine

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