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- ChemComp-SJV: methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: SJV
NameName: methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate

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Chemical information

Composition
Formula: C27H28N6O3 / Number of atoms: 64 / Formula weight: 484.55 / Formal charge: 0
Others

6w3e

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W3E
History
Create componentMar 10, 2020
Initial releaseDec 9, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NC(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NC(=O)OC

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InChI

InChI 1.03InChI=1S/C27H28N6O3/c1-17-10-11-19-20(7-3-9-22(19)33-27(34)35-2)24(17)36-25-21(8-5-14-29-25)23-12-15-30-26(32-23)31-18-6-4-13-28-16-18/h3,5,7-12,14-15,18,28H,4,6,13,16H2,1-2H3,(H,33,34)(H,30,31,32)/t18-/m0/s1

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InChIKey

InChI 1.03FMMZPTONJKUBJE-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-6w3e:
Structure of phosphorylated IRE1 in complex with G-0701

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