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- ChemComp-S0L: 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: S0L
NameName: 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C23H21N7O / Number of atoms: 52 / Formula weight: 411.459 / Formal charge: 0
Others

6e2o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S0L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E2O
History
Create componentJul 13, 2018
Initial releaseSep 19, 2018
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 12.01N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
CACTVS 3.385O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
OpenEye OEToolkits 2.0.6c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6

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InChI

InChI 1.03InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)

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InChIKey

InChI 1.03ZGCMQKWOUIMBEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.64-(4-cyclopropylimidazol-1-yl)-~{N}-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6e2o:
ASK1 kinase domain complex with inhibitor

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