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- ChemComp-BAW: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene... -

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Basic information

EntryDatabase: PDB chemical components / ID: BAW
NameName: 4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol

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Chemical information

Composition
Formula: C18H17FN2O2 / Number of atoms: 40 / Formula weight: 312.338 / Formal charge: 0
Others

6elo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BAW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ELO
History
Create componentSep 29, 2017
Initial releaseMay 30, 2018
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F

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SMILES CANONICAL

CACTVS 3.385CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1O)O)c2c(c(n[nH]2)C)c3ccccc3F

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InChI

InChI 1.03InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)

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InChIKey

InChI 1.03LSNAMSAWSQUHGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol

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PDB entries

Showing all 1 items

PDB-6elo:
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

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