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- ChemComp-JUL: 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: JUL
NameName: 7-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one

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Chemical information

Composition
Formula: C20H23N5O3 / Number of atoms: 51 / Formula weight: 381.428 / Formal charge: 0
Others

7ttd

Type: non-polymer / PDB classification: HETAIN / Three letter code: JUL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TTD
History
Create componentFeb 2, 2022
Initial releaseApr 12, 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 12.01COc1cc2NC(=O)CN(c3nc(nc4CCCc34)N3CCOCC3)c2cc1
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(nc4CCCc34)N5CCOCC5
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N5CCOCC5)CCC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(nc4CCCc34)N5CCOCC5
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N5CCOCC5)CCC4

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InChI

InChI 1.03InChI=1S/C20H23N5O3/c1-27-13-5-6-17-16(11-13)21-18(26)12-25(17)19-14-3-2-4-15(14)22-20(23-19)24-7-9-28-10-8-24/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,26)

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InChIKey

InChI 1.03YWUHOQHUHVSXGB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-methoxy-4-[2-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.77-methoxy-4-(2-morpholin-4-yl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl)-1,3-dihydroquinoxalin-2-one

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PDB entries

Showing all 1 items

PDB-7ttd:
Tubulin-RB3_SLD in complex with compound 12e

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