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- ChemComp-U3O: (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: U3O
NameName: (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid

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Chemical information

Composition
Formula: C16H11Cl2F3O3S / Number of atoms: 36 / Formula weight: 411.223 / Formal charge: 0
Others

8caa

Type: non-polymer / PDB classification: HETAIN / Three letter code: U3O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CAA
History
Create componentJan 24, 2023
Initial releaseApr 12, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1

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InChIKey

InChI 1.06NFVBERYRRKUMCL-MRVPVSSYSA-N

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PDB entries

Showing all 1 items

PDB-8caa:
Crystal structure of TEAD4 in complex with YTP-13

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