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- ChemComp-1XQ: 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1XQ
NameName: 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide

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Chemical information

Composition
Formula: C27H29FN4O4S / Number of atoms: 66 / Formula weight: 524.607 / Formal charge: 0
Others

4li8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1XQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LI8
History
Create componentJul 30, 2013
Initial releaseAug 14, 2013
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 12.01Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(C(=O)N3)COCC4)Cc5sccc5
CACTVS 3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
OpenEye OEToolkits 1.7.6c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)C(=O)C2CCN(CC2)CC(=O)N(CC3=NC4=C(COCC4)C(=O)N3)Cc5sccc5
OpenEye OEToolkits 1.7.6c1cc(sc1)CN(CC2=NC3=C(COCC3)C(=O)N2)C(=O)CN4CCC(CC4)C(=O)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C27H29FN4O4S/c28-20-5-3-18(4-6-20)26(34)19-7-10-31(11-8-19)16-25(33)32(14-21-2-1-13-37-21)15-24-29-23-9-12-36-17-22(23)27(35)30-24/h1-6,13,19H,7-12,14-17H2,(H,29,30,35)

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InChIKey

InChI 1.03SUKHPNUTRMBUST-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
OpenEye OEToolkits 1.7.62-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]-N-[(4-oxidanylidene-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamide

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PDB entries

Showing all 1 items

PDB-4li8:
TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide

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