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- ChemComp-3YX: 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3YX
NameName: 3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide

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Chemical information

Composition
Formula: C18H22N8O / Number of atoms: 49 / Formula weight: 366.42 / Formal charge: 0
Others

4rx8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3YX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RX8
History
Create componentDec 11, 2014
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2
OpenEye OEToolkits 1.7.6c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N

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InChI

InChI 1.03InChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1

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InChIKey

InChI 1.03FPQNRXITKTZFMF-NWDGAFQWSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
OpenEye OEToolkits 1.7.63-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4rx8:
SYK Catalytic Domain Complexed with a Potent Triazine Inhibitor2

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