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- ChemComp-H56: (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: H56
NameName: (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one

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Chemical information

Composition
Formula: C24H21F2NO3 / Number of atoms: 51 / Formula weight: 409.425 / Formal charge: 0
Others

7dfz

Type: non-polymer / PDB classification: HETAIN / Three letter code: H56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DFZ
History
Create componentNov 11, 2020
Initial releaseAug 11, 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 3.385O[CH](CC[CH]1[CH](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2C(C(=O)N2c3ccc(cc3)F)CCC(c4ccc(cc4)F)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O

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InChI

InChI 1.03InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

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InChIKey

InChI 1.03OLNTVTPDXPETLC-XPWALMASSA-N

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PDB entries

Showing all 2 items

PDB-7dfz:
Cryo_EM structure of delta N-NPC1L1-EZE

PDB-8axw:
The structure of mouse AsterC (GramD1c) with Ezetimibe

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