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- ChemComp-GO4: 5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: GO4
NameName: 5-[2-(cyclopropylcarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-indole-3-carboxamide

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Chemical information

Composition
Formula: C28H25FN6O2 / Number of atoms: 62 / Formula weight: 496.536 / Formal charge: 0
Others

7xmk

Type: non-polymer / PDB classification: HETAIN / Three letter code: GO4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XMK
History
Create componentMay 16, 2022
Initial releaseApr 26, 2023
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

CACTVS 3.385C[CH](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
OpenEye OEToolkits 2.0.7CC(c1cccc(c1)F)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C6CC6)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)c1cn(C)c2ccc(cc12)c3ccn4nc(NC(=O)C5CC5)nc4c3)c6cccc(F)c6
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc(c1)F)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C6CC6)C

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InChI

InChI 1.03InChI=1S/C28H25FN6O2/c1-16(18-4-3-5-21(29)12-18)30-27(37)23-15-34(2)24-9-8-19(13-22(23)24)20-10-11-35-25(14-20)31-28(33-35)32-26(36)17-6-7-17/h3-5,8-17H,6-7H2,1-2H3,(H,30,37)(H,32,33,36)/t16-/m0/s1

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InChIKey

InChI 1.03MMHXIUIFLQILFX-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-7xmk:
Crystal structure of human RIPK1 kinase domain in complex with compound SKLB923

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