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- ChemComp-17X: (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 17X
NameName: (2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate

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Chemical information

Composition
Formula: C40H42N6O2 / Number of atoms: 90 / Formula weight: 638.8 / Formal charge: 0
Others

4jvf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 17X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JVF
History
Create componentMar 26, 2013
Initial releaseMay 22, 2013
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 12.01O=C(OCC(n2c3ccccc3nc2c1ccccc1)C4CCNCC4)C8CCN(c5nc7c(n5Cc6ccccc6)cccc7)CC8
CACTVS 3.370O=C(OC[CH](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c3ccccc3nc2N4CCC(CC4)C(=O)OCC(C5CCNCC5)n6c7ccccc7nc6c8ccccc8

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SMILES CANONICAL

CACTVS 3.370O=C(OC[C@H](C1CCNCC1)n2c3ccccc3nc2c4ccccc4)C5CCN(CC5)c6nc7ccccc7n6Cc8ccccc8
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c3ccccc3nc2N4CCC(CC4)C(=O)OC[C@H](C5CCNCC5)n6c7ccccc7nc6c8ccccc8

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InChI

InChI 1.03InChI=1S/C40H42N6O2/c47-39(32-21-25-44(26-22-32)40-43-33-15-7-9-17-35(33)45(40)27-29-11-3-1-4-12-29)48-28-37(30-19-23-41-24-20-30)46-36-18-10-8-16-34(36)42-38(46)31-13-5-2-6-14-31/h1-18,30,32,37,41H,19-28H2/t37-/m1/s1

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InChIKey

InChI 1.03WDALFJYWTFDSRP-DIPNUNPCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(piperidin-4-yl)ethyl 1-(1-benzyl-1H-benzimidazol-2-yl)piperidine-4-carboxylate
OpenEye OEToolkits 1.7.6[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-yl-ethyl] 1-[1-(phenylmethyl)benzimidazol-2-yl]piperidine-4-carboxylate

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PDB entries

Showing all 1 items

PDB-4jvf:
The Crystal structure of PDE6D in complex with the inhibitor (s)-5

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