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- ChemComp-J6T: 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6T
NameName: 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid

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Chemical information

Composition
Formula: C23H23NO4 / Number of atoms: 51 / Formula weight: 377.433 / Formal charge: 0
Others

6qmr

Type: non-polymer / PDB classification: HETAIN / Three letter code: J6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QMR
History
Create componentFeb 8, 2019
Initial releaseApr 24, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 3.385N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)C(CO)N

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SMILES CANONICAL

CACTVS 3.385N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N

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InChI

InChI 1.03InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1

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InChIKey

InChI 1.03XHLXBWRISOPXQB-OAQYLSRUSA-N

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PDB entries

Showing all 1 items

PDB-6qmr:
Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid

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