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- ChemComp-1XP: 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1XP
NameName: 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide

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Chemical information

Composition
Formula: C23H23ClFN3O3 / Number of atoms: 54 / Formula weight: 443.898 / Formal charge: 0
Others

4li7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1XP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LI7
History
Create componentJul 30, 2013
Initial releaseAug 14, 2013
External linksUniChem / ChemSpider / BindingDB / 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 12.01Fc1ccc(cc1)C(=O)C3CCN(CCNC(=O)c2cc(C#N)c(Cl)cc2OC)CC3
CACTVS 3.385COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
OpenEye OEToolkits 1.7.6COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
OpenEye OEToolkits 1.7.6COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl

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InChI

InChI 1.03InChI=1S/C23H23ClFN3O3/c1-31-21-13-20(24)17(14-26)12-19(21)23(30)27-8-11-28-9-6-16(7-10-28)22(29)15-2-4-18(25)5-3-15/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)

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InChIKey

InChI 1.03LTVIGJUDBNCHPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
OpenEye OEToolkits 1.7.64-chloranyl-5-cyano-N-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-2-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-4li7:
TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide

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