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- ChemComp-2TR: 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclope... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TR
NameName: 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide

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Chemical information

Composition
Formula: C20H22ClFN4O2 / Number of atoms: 50 / Formula weight: 404.866 / Formal charge: 0
Others

7r9t

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2TR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R9T
History
Create componentJun 30, 2021
Initial releaseJan 5, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01CN(C)C(=O)c1c(N)ccc(c1F)c1cnc2NCC3(CCC(O)C3)c2c1Cl
CACTVS 3.385CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C]4(CC[CH](O)C4)c3c2Cl
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)C4(CCC(C4)O)CN3)N

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3NC[C@]4(CC[C@@H](O)C4)c3c2Cl
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(ccc(c1F)c2cnc3c(c2Cl)[C@@]4(CC[C@H](C4)O)CN3)N

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InChI

InChI 1.03InChI=1S/C20H22ClFN4O2/c1-26(2)19(28)14-13(23)4-3-11(17(14)22)12-8-24-18-15(16(12)21)20(9-25-18)6-5-10(27)7-20/h3-4,8,10,27H,5-7,9,23H2,1-2H3,(H,24,25)/t10-,20-/m1/s1

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InChIKey

InChI 1.03PUEWEJKMMMXQTR-CFMSYZGJSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
OpenEye OEToolkits 2.0.76-azanyl-3-[(3~{S},3'~{R})-4-chloranyl-3'-oxidanyl-spiro[1,2-dihydropyrrolo[2,3-b]pyridine-3,1'-cyclopentane]-5-yl]-2-fluoranyl-~{N},~{N}-dimethyl-benzamide

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PDB entries

Showing all 1 items

PDB-7r9t:
Crystal structure of HPK1 in complex with compound 17

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