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- ChemComp-Z3A: 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z3A
NameName: 4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

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Chemical information

Composition
Formula: C18H20N4O3 / Number of atoms: 45 / Formula weight: 340.376 / Formal charge: 0
Others

6ny4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NY4
History
Create componentFeb 12, 2019
Initial releaseMay 22, 2019
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

ACDLabs 12.01O=C(c1cnn2c(c1NC(CO)C(O)C)cc(c2)c3ccccc3)N
CACTVS 3.385C[CH](O)[CH](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3
OpenEye OEToolkits 2.0.7CC(C(CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O

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InChI

InChI 1.03InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15-/m1/s1

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InChIKey

InChI 1.03PRWQQLFMBINSAW-IAQYHMDHSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
OpenEye OEToolkits 2.0.74-[[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]amino]-6-phenyl-pyrrolo[1,2-b]pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6ny4:
Crystal structure of JAK3 kinase domain in complex with a pyrrolopyridazine carboxamide inhibitor

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