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- ChemComp-LIC: 3-(2-CHLOROBENZYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIC
NameName: 3-(2-chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
Synonyms: 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE

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Chemical information

Composition
Formula: C24H28ClN5O3 / Number of atoms: 61 / Formula weight: 469.964 / Formal charge: 0
Others

2ghm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIC / Model coordinates PDB-ID: 2GHM
History
Create componentMar 29, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc1ccccc1CNC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3
CACTVS 3.341COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3
OpenEye OEToolkits 1.5.0CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)N(C(=O)NCc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3
OpenEye OEToolkits 1.5.0C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)NCc3ccccc3Cl

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InChI

InChI 1.03InChI=1S/C24H28ClN5O3/c1-16(24(2,3)32)28-22-26-14-13-21(29-22)30(18-9-11-19(33-4)12-10-18)23(31)27-15-17-7-5-6-8-20(17)25/h5-14,16,32H,15H2,1-4H3,(H,27,31)(H,26,28,29)/t16-/m0/s1

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InChIKey

InChI 1.03ZHBOBAJCKHPQBT-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(2-chlorobenzyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
OpenEye OEToolkits 1.5.03-[(2-chlorophenyl)methyl]-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)urea

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PDB entries

Showing all 1 items

PDB-2ghm:
Mutated MAP kinase P38 (Mus Musculus) in complex with Inhbitor PG-895449

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