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- ChemComp-7XE: 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XE
NameName: 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one

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Chemical information

Composition
Formula: C14H15ClN4O / Number of atoms: 35 / Formula weight: 290.748 / Formal charge: 0
Others

7rwq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7XE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RWQ
History
Create componentAug 23, 2021
Initial releaseAug 24, 2022
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 12.01CN1N=CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O
CACTVS 3.385CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CCNC3)Cl

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SMILES CANONICAL

CACTVS 3.385CN1N=CC(=C(Cl)C1=O)Nc2ccc3CNCCc3c2
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc3c(c2)CCNC3)Cl

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InChI

InChI 1.03InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-10-7-16-5-4-9(10)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3

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InChIKey

InChI 1.03QFMNJCUEVHZUMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
OpenEye OEToolkits 2.0.74-chloranyl-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyridazin-3-one

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PDB entries

Showing all 1 items

PDB-7rwq:
Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one

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