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- ChemComp-K8N: (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: K8N
NameName: (1~{S},2~{R},3~{S},5~{R})-3-[2-(2-azanyl-3-bromanyl-quinolin-7-yl)ethyl]-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)cyclop
Synonyms: JNJ45031882

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Chemical information

Composition
Formula: C22H23BrN6O2 / Number of atoms: 54 / Formula weight: 483.361 / Formal charge: 0
Others

6rlq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RLQ
History
Create componentMay 2, 2019
Modify synonymsJun 5, 2020
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / 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

CACTVS 3.385Nc1nc2cc(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5c(N)ncnc45)ccc2cc1Br
OpenEye OEToolkits 2.0.7c1cc2cc(c(nc2cc1CCC3CC(C(C3O)O)n4ccc5c4ncnc5N)N)Br

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SMILES CANONICAL

CACTVS 3.385Nc1nc2cc(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5c(N)ncnc45)ccc2cc1Br
OpenEye OEToolkits 2.0.7c1cc2cc(c(nc2cc1CC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5N)N)Br

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InChI

InChI 1.03InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1

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InChIKey

InChI 1.03DBSMLQTUDJVICQ-CJODITQLSA-N

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PDB entries

Showing all 1 items

PDB-6rlq:
CRYSTAL STRUCTURE OF THE HUMAN PRMT5:MEP50 COMPLEX with JNJ45031882

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