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- ChemComp-65J: 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 65J
NameName: 7-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C16H19N5OS / Number of atoms: 42 / Formula weight: 329.42 / Formal charge: 0
Others

5ht4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 65J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HT4
History
Create componentJan 27, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c12n(CC)c(c(c1c(N)nc(n2)N)C)Sc3cc(ccc3)OC
CACTVS 3.385CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
OpenEye OEToolkits 2.0.4CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N

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SMILES CANONICAL

CACTVS 3.385CCn1c(Sc2cccc(OC)c2)c(C)c3c(N)nc(N)nc13
OpenEye OEToolkits 2.0.4CCn1c2c(c(c1Sc3cccc(c3)OC)C)c(nc(n2)N)N

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InChI

InChI 1.03InChI=1S/C16H19N5OS/c1-4-21-14-12(13(17)19-16(18)20-14)9(2)15(21)23-11-7-5-6-10(8-11)22-3/h5-8H,4H2,1-3H3,(H4,17,18,19,20)

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InChIKey

InChI 1.03ULDSMDKWSKBCEI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-ethyl-6-[(3-methoxyphenyl)sulfanyl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.47-ethyl-6-(3-methoxyphenyl)sulfanyl-5-methyl-pyrrolo[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-5ht4:
6-substituted pyrrolo[2,3-d]pyrimidine 6-thieno-(4-methoxyphenyl)

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