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- ChemComp-R64: (1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R64
NameName: (1-methyl-1H-imidazol-2-yl)-(3-methyl-4-{3-[(pyridin-3-ylmethyl)-amino]-propoxy}-benzofuran-2-yl)-methanone

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Chemical information

Composition
Formula: C23H24N4O3 / Number of atoms: 54 / Formula weight: 404.462 / Formal charge: 0
Others

1iyl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R64 / Model coordinates PDB-ID: 1IYL
History
Create componentSep 3, 2002
Modify descriptorJun 4, 2011
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 10.04O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3c4C
CACTVS 3.341Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
OpenEye OEToolkits 1.5.0Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C

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SMILES CANONICAL

CACTVS 3.341Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C
OpenEye OEToolkits 1.5.0Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C

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InChI

InChI 1.03InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

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InChIKey

InChI 1.03VZBQJKIOAOUYJL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1-methyl-1H-imidazol-2-yl)(3-methyl-4-{3-[(pyridin-3-ylmethyl)amino]propoxy}-1-benzofuran-2-yl)methanone
OpenEye OEToolkits 1.5.0(1-methylimidazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-1iyl:
Crystal Structure of Candida albicans N-myristoyltransferase with Non-peptidic Inhibitor

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