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- ChemComp-SJM: ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4... -

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Basic information

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

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Chemical information

Composition
Formula: C29H28N6O2 / Number of atoms: 65 / Formula weight: 492.572 / Formal charge: 0
Others

6w3a

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W3A
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 3.385CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[CH]5CCCNC5)n4)c(C)ccc12
OpenEye OEToolkits 2.0.7CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)C

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SMILES CANONICAL

CACTVS 3.385CC#CC(=O)Nc1cccc2c(Oc3ncccc3c4ccnc(N[C@H]5CCCNC5)n4)c(C)ccc12
OpenEye OEToolkits 2.0.7CC#CC(=O)Nc1cccc2c1ccc(c2Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)C

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InChI

InChI 1.03InChI=1S/C29H28N6O2/c1-3-7-26(36)34-24-11-4-9-22-21(24)13-12-19(2)27(22)37-28-23(10-6-16-31-28)25-14-17-32-29(35-25)33-20-8-5-15-30-18-20/h4,6,9-14,16-17,20,30H,5,8,15,18H2,1-2H3,(H,34,36)(H,32,33,35)/t20-/m0/s1

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InChIKey

InChI 1.03NYJNJBQWBJXYJJ-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-6w3a:
Structure of unphosphorylated IRE1 in complex with G-7658

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