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- ChemComp-R41: [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: R41
NameName: [(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

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Chemical information

Composition
Formula: C18H19ClN4O2 / Number of atoms: 44 / Formula weight: 358.822 / Formal charge: 0
Others

6vn5

Type: non-polymer / PDB classification: HETAIN / Three letter code: R41 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VN5
History
Create componentJan 29, 2020
Initial releaseApr 29, 2020
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 12.01c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
CACTVS 3.385Nc1cc(ccn1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4
OpenEye OEToolkits 2.0.7c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N

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SMILES CANONICAL

CACTVS 3.385Nc1cc(ccn1)c2cc(Cl)cc3C[C@@H](Oc23)C(=O)N4CCNCC4
OpenEye OEToolkits 2.0.7c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N4CCNCC4)Cl)N

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InChI

InChI 1.03InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1

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InChIKey

InChI 1.03JGHCITCCEQEXTL-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
OpenEye OEToolkits 2.0.7[(2~{R})-7-(2-azanylpyridin-4-yl)-5-chloranyl-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-yl-methanone

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PDB entries

Showing all 1 items

PDB-6vn5:
USP7 IN COMPLEX WITH LIGAND COMPOUND 7

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