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- ChemComp-B8X: 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: B8X
NameName: 2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

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Chemical information

Composition
Formula: C25H27NO3S / Number of atoms: 57 / Formula weight: 421.552 / Formal charge: 0
Others

6j81

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6J81
History
Create componentJan 24, 2019
Initial releaseFeb 27, 2019
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 3.385CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO

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SMILES CANONICAL

CACTVS 3.385CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
OpenEye OEToolkits 2.0.6CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO

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InChI

InChI 1.03InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1

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InChIKey

InChI 1.03OOMBYXBTLUCTCM-DNQXCXABSA-N

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PDB entries

Showing all 1 items

PDB-6j81:
Crystal structure of CERT START domain in complex with compound E14

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