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- ChemComp-31K: 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31K
NameName: 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol

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Chemical information

Composition
Formula: C17H19NO3 / Number of atoms: 40 / Formula weight: 285.338 / Formal charge: 0
Others

4pl4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PL4
History
Create componentMay 19, 2014
Initial releaseSep 3, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Oc3c(cc(c2ccc1c(OCCN1C)c2)cc3OC)C
CACTVS 3.385COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(C)c1O)c2ccc3N(C)CCOc3c2
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1O)OC)c2ccc3c(c2)OCCN3C

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InChI

InChI 1.03InChI=1S/C17H19NO3/c1-11-8-13(10-16(20-3)17(11)19)12-4-5-14-15(9-12)21-7-6-18(14)2/h4-5,8-10,19H,6-7H2,1-3H3

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InChIKey

InChI 1.03RZARGVUVKRIAGU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol
OpenEye OEToolkits 1.9.22-methoxy-6-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenol

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PDB entries

Showing all 1 items

PDB-4pl4:
Crystal structure of murine IRE1 in complex with OICR464 inhibitor

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