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- ChemComp-LB7: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: LB7
NameName: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide

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Chemical information

Composition
Formula: C20H22N8O3 / Number of atoms: 53 / Formula weight: 422.44 / Formal charge: 0
Others

6nzp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NZP
History
Create componentFeb 15, 2019
Initial releaseJul 31, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / 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 12.01C(Nc1nnc(c(c1)Nc3c(c(c2nn(C)cn2)ccc3)OC)C(NC)=O)(C4CC4)=O
CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
OpenEye OEToolkits 2.0.7CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C

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InChI

InChI 1.03InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)

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InChIKey

InChI 1.03BZZKEPGENYLQSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
OpenEye OEToolkits 2.0.76-(cyclopropylcarbonylamino)-4-[[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino]-~{N}-methyl-pyridazine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6nzp:
CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11 AKA 6-CYCLOPROPANEAMIDO-4-{[2-METHOXY-3-(1-METHYL-1H-1,2,4-TRI AZOL-3-YL)PHENYL]AMINO}-N-(?H?)METHYLPYRIDAZINE-3-CARBOXAMIDE

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