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- ChemComp-HYK: 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S... -

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Basic information

EntryDatabase: PDB chemical components / ID: HYK
NameName: 1-[5-~{tert}-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1~{S},4~{S})-4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

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Chemical information

Composition
Formula: C34H39N7O2 / Number of atoms: 82 / Formula weight: 577.719 / Formal charge: 0
Others

6qdz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HYK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QDZ
History
Create componentJan 4, 2019
Initial releaseJan 29, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)c1nnc2ccc(O[CH]3CC[CH](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NC3CCC(c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1nnc2ccc(O[C@H]3CC[C@H](NC(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)c6ccccc36)cn12
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N[C@H]3CC[C@@H](c4c3cccc4)Oc5ccc6nnc(n6c5)C(C)C

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InChI

InChI 1.03InChI=1S/C34H39N7O2/c1-21(2)32-38-37-30-18-15-24(20-40(30)32)43-28-17-16-27(25-9-7-8-10-26(25)28)35-33(42)36-31-19-29(34(4,5)6)39-41(31)23-13-11-22(3)12-14-23/h7-15,18-21,27-28H,16-17H2,1-6H3,(H2,35,36,42)/t27-,28-/m0/s1

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InChIKey

InChI 1.03PDQRLXXNHRRHKI-NSOVKSMOSA-N

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PDB entries

Showing all 1 items

PDB-6qdz:
P38 alpha complex with AR117045

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