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- ChemComp-XS4: 1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: XS4
NameName: 1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

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Chemical information

Composition
Formula: C35H42N10O3 / Number of atoms: 90 / Formula weight: 650.773 / Formal charge: 0
Others

6q8j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q8J
History
Create componentDec 15, 2018
Initial releaseMay 22, 2019
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 3.385COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(nn3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)Nc1c(cc2cnc(nc2n1)NCc3cn(nn3)C4CCN(CC4)Cc5ccccc5)c6cc(cc(c6)OC)OC

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InChI

InChI 1.03InChI=1S/C35H42N10O3/c1-35(2,3)41-34(46)40-32-30(24-15-28(47-4)18-29(16-24)48-5)17-25-19-36-33(39-31(25)38-32)37-20-26-22-45(43-42-26)27-11-13-44(14-12-27)21-23-9-7-6-8-10-23/h6-10,15-19,22,27H,11-14,20-21H2,1-5H3,(H3,36,37,38,39,40,41,46)

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InChIKey

InChI 1.03ICLLNANNWBTXCO-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q8j:
Nterminal domain of human SMU1 in complex with LSP641

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