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- ChemComp-VRJ: N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VRJ
NameName: N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide

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Chemical information

Composition
Formula: C26H27FN2O5S / Number of atoms: 62 / Formula weight: 498.566 / Formal charge: 0
Others

7k15

Type: non-polymer / PDB classification: HETAIN / Three letter code: VRJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K15
History
Create componentSep 9, 2020
Initial releaseFeb 17, 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

ACDLabs 12.01O=S(=O)(C(C)(C)C)NC(=O)c4c(c3ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[CH](O)[CH](COc3c2)Cc4ccccn4
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OCC(C3O)Cc4ccccn4)F

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](COc3c2)Cc4ccccn4
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc4ccccn4)F

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InChI

InChI 1.03InChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1

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InChIKey

InChI 1.03DJXXSNJFTPBZSH-BXKMTCNYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
OpenEye OEToolkits 2.0.7~{N}-~{tert}-butylsulfonyl-4-fluoranyl-2-[(3~{S},4~{R})-4-oxidanyl-3-(pyridin-2-ylmethyl)-3,4-dihydro-2~{H}-chromen-7-yl]benzamide

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PDB entries

Showing all 1 items

PDB-7k15:
Crystal structure of the Human Leukotriene B4 Receptor 1 in Complex with Selective Antagonist MK-D-046

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