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- ChemComp-GYI: 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N... -

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Basic information

EntryDatabase: PDB chemical components / ID: GYI
NameName: 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(propane-2-sulfonyl)propanamide

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Chemical information

Composition
Formula: C21H31N5O5S / Number of atoms: 63 / Formula weight: 465.566 / Formal charge: 0
Others

5scs

Type: non-polymer / PDB classification: HETAIN / Three letter code: GYI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCS
History
Create componentJan 3, 2022
Initial releaseFeb 9, 2022
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 12.01CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(=O)(=O)C(C)C
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)C(C)C
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](=O)(=O)C(C)C
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C(C)C

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InChI

InChI 1.03InChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25)

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InChIKey

InChI 1.03QXPZUWQEJRSGQD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(propane-2-sulfonyl)propanamide
OpenEye OEToolkits 2.0.73-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-~{N}-propan-2-ylsulfonyl-propanamide

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PDB entries

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PDB-5scs:
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-781

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