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- ChemComp-YJ7: 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: YJ7
NameName: 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

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Chemical information

Composition
Formula: C16H15N5O3 / Number of atoms: 39 / Formula weight: 325.322 / Formal charge: 0
Others

7lz7

Type: non-polymer / PDB classification: HETAIN / Three letter code: YJ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LZ7
History
Create componentMar 10, 2021
Initial releaseSep 22, 2021
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(C)nc4onc(C)c34)c2cc1
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4onc(C)c34
OpenEye OEToolkits 2.0.7Cc1c2c(nc(nc2on1)C)N3CC(=O)Nc4c3ccc(c4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4onc(C)c34
OpenEye OEToolkits 2.0.7Cc1c2c(nc(nc2on1)C)N3CC(=O)Nc4c3ccc(c4)OC

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InChI

InChI 1.03InChI=1S/C16H15N5O3/c1-8-14-15(17-9(2)18-16(14)24-20-8)21-7-13(22)19-11-6-10(23-3)4-5-12(11)21/h4-6H,7H2,1-3H3,(H,19,22)

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InChIKey

InChI 1.03ANFWBEUANIPNGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.74-(3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

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PDB entries

Showing all 1 items

PDB-7lz7:
Tubulin-RB3_SLD-TTL in complex with compound 5k

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