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- ChemComp-35R: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 35R
NameName: 1-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea

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Chemical information

Composition
Formula: C19H23N7O2 / Number of atoms: 51 / Formula weight: 381.432 / Formal charge: 0
Others

4qmm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 35R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QMM
History
Create componentJun 20, 2014
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C(NC1CC1)Nc2cnnc2c3nc4cc(ccc4n3)CN5CCOCC5
CACTVS 3.385O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
OpenEye OEToolkits 1.7.6c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5

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SMILES CANONICAL

CACTVS 3.385O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4ccc(CN5CCOCC5)cc4n3
OpenEye OEToolkits 1.7.6c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5

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InChI

InChI 1.03InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)

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InChIKey

InChI 1.03LOLPPWBBNUVNQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-cyclopropyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl}urea
OpenEye OEToolkits 1.7.61-cyclopropyl-3-[3-[5-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

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PDB entries

Showing all 6 items

PDB-4qmm:
MST3 IN COMPLEX WITH AT-9283, 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

PDB-5n23:
Protein kinase A mutants as surrogate model for Aurora B with AT9283 inhibitor

PDB-5ut0:
JAK2 JH2 in complex with AT9283

PDB-5wim:
JAK2 Pseudokinase in complex with AT9283

PDB-6cpg:
Structure of dephosphorylated Aurora A (122-403) in complex with inhibiting monobody and AT9283 in an inactive conformation

PDB-6d2i:
JAK2 Pseudokinase V617F in complex with AT9283

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