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- ChemComp-1XZ: 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1XZ
NameName: 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide

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Chemical information

Composition
Formula: C27H31N7O3 / Number of atoms: 68 / Formula weight: 501.58 / Formal charge: 0
Others

7ovl

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1XZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OVL
History
Create componentJun 15, 2021
Initial releaseJul 20, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[CH]5CCCC[CH]5OC
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCCCC3OC)c4c5ccccc5n[nH]4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[C@@H]5CCCC[C@H]5OC
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)[C@@H]3CCCC[C@H]3OC)c4c5ccccc5n[nH]4

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InChI

InChI 1.03InChI=1S/C27H31N7O3/c1-3-25(35)29-19-13-17(26-21-8-4-5-9-22(21)31-32-26)12-18(14-19)27(36)28-15-20-16-34(33-30-20)23-10-6-7-11-24(23)37-2/h4-5,8-9,12-14,16,23-24H,3,6-7,10-11,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)/t23-,24-/m1/s1

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InChIKey

InChI 1.03SQKSGNQRUQLTDE-DNQXCXABSA-N

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PDB entries

Showing all 1 items

PDB-7ovl:
Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole

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