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- ChemComp-Y8C: N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y8C
NameName: N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide

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Chemical information

Composition
Formula: C19H21ClN6O / Number of atoms: 48 / Formula weight: 384.863 / Formal charge: 0
Others

8flg

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y8C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FLG
History
Create componentJan 11, 2023
Initial releaseMar 1, 2023
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 12.01Clc1cccc(c1)NCC(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
CACTVS 3.385Clc1cccc(NCC(=O)N[CH]2CCCN(C2)c3ncnc4[nH]ccc34)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)NCC(=O)NC2CCCN(C2)c3c4cc[nH]c4ncn3

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(NCC(=O)N[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)NCC(=O)N[C@@H]2CCCN(C2)c3c4cc[nH]c4ncn3

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InChI

InChI 1.06InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24)/t15-/m1/s1

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InChIKey

InChI 1.06SPSNKQVUYDXOGY-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide
OpenEye OEToolkits 2.0.72-[(3-chlorophenyl)amino]-~{N}-[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-8flg:
Bruton's tyrosine kinase in complex with an orthosteric inhibitor

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