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- ChemComp-BW7: (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo... -

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Basic information

EntryDatabase: PDB chemical components / ID: BW7
NameName: (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol

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Chemical information

Composition
Formula: C22H29N5O3 / Number of atoms: 59 / Formula weight: 411.497 / Formal charge: 0
Others

6arv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ARV
History
Create componentAug 28, 2017
Initial releaseFeb 7, 2018
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

ACDLabs 12.01C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN
CACTVS 3.385CC(C)n1ncc2c(cc(nc12)c3cccc(OC[CH](O)CN)c3)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OCC(CN)O)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385CC(C)n1ncc2c(cc(nc12)c3cccc(OC[C@H](O)CN)c3)N4CCOCC4
OpenEye OEToolkits 2.0.6CC(C)n1c2c(cn1)c(cc(n2)c3cccc(c3)OC[C@@H](CN)O)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1

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InChIKey

InChI 1.03CPPUUUMUDLYZRX-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol
OpenEye OEToolkits 2.0.6(2~{R})-1-azanyl-3-[3-(4-morpholin-4-yl-1-propan-2-yl-pyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol

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PDB entries

Showing all 1 items

PDB-6arv:
Crystal structure of CARM1 with Compound 2 and SAH

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