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- ChemComp-2SE: 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2SE
NameName: 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide

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Chemical information

Composition
Formula: C25H35N3O4S / Number of atoms: 68 / Formula weight: 473.628 / Formal charge: 0
Others

4og7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2SE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OG7
History
Create componentJan 16, 2014
Initial releaseMar 5, 2014
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(N)c4ccc(OCCCN1CCC(CC1)C(O)(c2ncccc2)C3CCCC3)cc4
CACTVS 3.385N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C](O)(C3CCCC3)c4ccccn4)cc1
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(OCCCN2CCC(CC2)[C@@](O)(C3CCCC3)c4ccccn4)cc1
OpenEye OEToolkits 1.7.6c1ccnc(c1)[C@](C2CCCC2)(C3CCN(CC3)CCCOc4ccc(cc4)S(=O)(=O)N)O

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InChI

InChI 1.03InChI=1S/C25H35N3O4S/c26-33(30,31)23-11-9-22(10-12-23)32-19-5-16-28-17-13-21(14-18-28)25(29,20-6-1-2-7-20)24-8-3-4-15-27-24/h3-4,8-12,15,20-21,29H,1-2,5-7,13-14,16-19H2,(H2,26,30,31)/t25-/m0/s1

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InChIKey

InChI 1.03NQXVDDGKDJESCO-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide
OpenEye OEToolkits 1.7.64-[3-[4-[(S)-cyclopentyl-oxidanyl-pyridin-2-yl-methyl]piperidin-1-yl]propoxy]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4og7:
Human menin with bound inhibitor MIV-7

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