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- ChemComp-OH8: ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-ylo... -

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Basic information

EntryDatabase: PDB chemical components / ID: OH8
NameName: ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide

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Chemical information

Composition
Formula: C25H33N5O3 / Number of atoms: 66 / Formula weight: 451.561 / Formal charge: 0
Others

6y9r

Type: non-polymer / PDB classification: HETAIN / Three letter code: OH8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y9R
History
Create componentMar 10, 2020
Initial releaseMay 20, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC

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SMILES CANONICAL

CACTVS 3.385COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC

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InChI

InChI 1.03InChI=1S/C25H33N5O3/c1-17(2)33-21-12-20(15-26-16-21)19-4-5-23-22(13-19)24(29-28-23)25(31)27-14-18-6-8-30(9-7-18)10-11-32-3/h4-5,12-13,15-18H,6-11,14H2,1-3H3,(H,27,31)(H,28,29)

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InChIKey

InChI 1.03PKDWPGOXVXMHCS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6y9r:
Crystal structure of GSK-3b in complex with the 1H-indazole-3-carboxamide inhibitor 2

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