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- ChemComp-1UA: 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UA
NameName: 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

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Chemical information

Composition
Formula: C15H16N2OS / Number of atoms: 35 / Formula weight: 272.365 / Formal charge: 0
Others

4l19

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L19
History
Create componentJun 5, 2013
Modify value orderJul 22, 2013
Initial releaseDec 10, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3
CACTVS 3.385Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CSC2=NC3=C(CCC3)C(=O)N2)cc1
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)CSC2=NC3=C(CCC3)C(=O)N2

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InChI

InChI 1.03InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)

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InChIKey

InChI 1.03SEZPRMPVJMVCBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
OpenEye OEToolkits 1.7.62-[(4-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4l19:
Matrix metalloproteinase-13 complexed with selective inhibitor compound Q1

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