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- ChemComp-2VK: 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2VK
NameName: 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile

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Chemical information

Composition
Formula: C27H34N2O2 / Number of atoms: 65 / Formula weight: 418.571 / Formal charge: 0
Others

4og4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2VK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OG4
History
Create componentFeb 25, 2014
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4
CACTVS 3.385O[C](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O

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SMILES CANONICAL

CACTVS 3.385O[C@@](C1CCCC1)(C2CCN(CCCOc3ccc(cc3)C#N)CC2)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)C#N)O

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InChI

InChI 1.03InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m0/s1

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InChIKey

InChI 1.03QBITUTDDFZQXDO-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile
OpenEye OEToolkits 1.7.64-[3-[4-[(S)-cyclopentyl-oxidanyl-phenyl-methyl]piperidin-1-yl]propoxy]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-4og4:
Human menin with bound inhibitor MIV-3S

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