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- ChemComp-SRW: 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: SRW
NameName: 2-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol

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Chemical information

Composition
Formula: C26H31FN4O2 / Number of atoms: 64 / Formula weight: 450.548 / Formal charge: 0
Others

6uz9
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: SRW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UZ9
History
Create componentNov 22, 2019
Initial releaseMar 29, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01COc5c(C4CCN(c2nc(C1(CC1)F)nc3ccc(cc23)N(CCO)C)CC4)cccc5
CACTVS 3.385COc1ccccc1C2CCN(CC2)c3nc(nc4ccc(cc34)N(C)CCO)C5(F)CC5
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1C2CCN(CC2)c3nc(nc4ccc(cc34)N(C)CCO)C5(F)CC5
OpenEye OEToolkits 2.0.7CN(CCO)c1ccc2c(c1)c(nc(n2)C3(CC3)F)N4CCC(CC4)c5ccccc5OC

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InChI

InChI 1.03InChI=1S/C26H31FN4O2/c1-30(15-16-32)19-7-8-22-21(17-19)24(29-25(28-22)26(27)11-12-26)31-13-9-18(10-14-31)20-5-3-4-6-23(20)33-2/h3-8,17-18,32H,9-16H2,1-2H3

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InChIKey

InChI 1.03BLWXTJQMEBQCIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[{2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl}(methyl)amino]ethan-1-ol
OpenEye OEToolkits 2.0.72-[[2-(1-fluoranylcyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methyl-amino]ethanol

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PDB entries

Showing all 4 items

PDB-8fn0:
CryoEM structure of Go-coupled NTSR1 with a biased allosteric modulator

PDB-8jpb:
cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 1

PDB-8jpc:
cryo-EM structure of NTSR1-GRK2-Galpha(q) complexes 2

PDB-8jpf:
Focused refiment structure of NTSR1 in NTSR1-GRK2-Galpha(q) complexes

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