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- ChemComp-D1E: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: D1E
NameName: (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol

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Chemical information

Composition
Formula: C26H28F2N4O2 / Number of atoms: 62 / Formula weight: 466.523 / Formal charge: 0
Others

7sxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: D1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SXH
History
Create componentNov 24, 2021
Initial releaseJun 14, 2023
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 12.01Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21
CACTVS 3.385CC[C]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[CH](O)CC(C)(C)[CH]5F
OpenEye OEToolkits 2.0.7CCC1(c2c[nH]nc2NC3=C1C(CC(C3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H](O)CC(C)(C)[C@H]5F
OpenEye OEToolkits 2.0.7CCC1(c2c[nH]nc2NC3=C1[C@@H](CC([C@H]3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC

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InChI

InChI 1.03InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1

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InChIKey

InChI 1.03GJDJJBSZMSTRQF-LZECLLPCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
OpenEye OEToolkits 2.0.7(5~{R},8~{R})-4-ethyl-8-fluoranyl-4-[3-(3-fluoranyl-5-methoxy-pyridin-4-yl)phenyl]-7,7-dimethyl-5,6,8,9-tetrahydro-2~{H}-pyrazolo[3,4-b]quinolin-5-ol

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PDB entries

Showing all 2 items

PDB-7sxg:
BIO-8546 bound GSK3alpha-axin complex

PDB-7sxh:
BIO-8546 bound GSK3beta-axin complex

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