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- ChemComp-E2X: 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2X
NameName: 7-chloranyl-5-[3-[(3~{S})-piperidin-3-yl]propyl]pyrido[3,4-b][1,4]benzoxazin-8-amine

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Chemical information

Composition
Formula: C19H23ClN4O / Number of atoms: 48 / Formula weight: 358.865 / Formal charge: 0
Others

6l17

Type: non-polymer / PDB classification: HETAIN / Three letter code: E2X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L17
History
Create componentOct 2, 2019
Initial releaseSep 2, 2020
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

CACTVS 3.385Nc1cc2Oc3cnccc3N(CCC[CH]4CCCNC4)c2cc1Cl
OpenEye OEToolkits 2.0.7c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCCC4CCCNC4

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SMILES CANONICAL

CACTVS 3.385Nc1cc2Oc3cnccc3N(CCC[C@@H]4CCCNC4)c2cc1Cl
OpenEye OEToolkits 2.0.7c1cncc2c1N(c3cc(c(cc3O2)N)Cl)CCC[C@@H]4CCCNC4

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InChI

InChI 1.03InChI=1S/C19H23ClN4O/c20-14-9-17-18(10-15(14)21)25-19-12-23-7-5-16(19)24(17)8-2-4-13-3-1-6-22-11-13/h5,7,9-10,12-13,22H,1-4,6,8,11,21H2/t13-/m0/s1

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InChIKey

InChI 1.03BAZHJGICWCQPTH-ZDUSSCGKSA-N

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PDB entries

Showing all 1 items

PDB-6l17:
Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives

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