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- ChemComp-SQC: 3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: SQC
NameName: 3-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione

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Chemical information

Composition
Formula: C20H19N3O3 / Number of atoms: 45 / Formula weight: 349.383 / Formal charge: 0
Others

8g07

Type: non-polymer / PDB classification: HETAIN / Three letter code: SQC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G07
History
Create componentFeb 1, 2023
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / 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

ACDLabs 12.01O=C1C(NCc2ccccn2)=C(C1=O)c1ccc(cc1)N1CCOCC1
CACTVS 3.385O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385O=C1C(=O)C(=C1NCc2ccccn2)c3ccc(cc3)N4CCOCC4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC2=C(C(=O)C2=O)c3ccc(cc3)N4CCOCC4

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InChI

InChI 1.06InChI=1S/C20H19N3O3/c24-19-17(18(20(19)25)22-13-15-3-1-2-8-21-15)14-4-6-16(7-5-14)23-9-11-26-12-10-23/h1-8,22H,9-13H2

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InChIKey

InChI 1.06PPDXHFIWMLVDEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[4-(morpholin-4-yl)phenyl]-4-{[(pyridin-2-yl)methyl]amino}cyclobut-3-ene-1,2-dione
OpenEye OEToolkits 2.0.73-(4-morpholin-4-ylphenyl)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

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PDB entries

Showing all 4 items

PDB-8g07:
Cryo-EM structure of SQ31f-bound Mycobacterium smegmatis ATP synthase FO region

PDB-8g08:
Cryo-EM structure of SQ31f-bound Mycobacterium smegmatis ATP synthase rotational state 1 (backbone model)

PDB-8g09:
Cryo-EM structure of SQ31f-bound Mycobacterium smegmatis ATP synthase rotational state 2 (backbone model)

PDB-8g0a:
Cryo-EM structure of SQ31f-bound Mycobacterium smegmatis ATP synthase rotational state 3

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