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- ChemComp-JDA: 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: JDA
NameName: 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

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Chemical information

Composition
Formula: C23H24N6 / Number of atoms: 53 / Formula weight: 384.477 / Formal charge: 0
Others

7zh4

Type: non-polymer / PDB classification: HETAIN / Three letter code: JDA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZH4
History
Create componentApr 26, 2022
Modify descriptorAug 22, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / 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

CACTVS 3.385CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2
OpenEye OEToolkits 2.0.7Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccnn4)n2
OpenEye OEToolkits 2.0.7Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4ccccc4C(C)C

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InChI

InChI 1.06InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)

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InChIKey

InChI 1.06VUIRVWPJNKZOSS-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7zh4:
USP1 bound to ML323 and ubiquitin conjugated to FANCD2 (focused refinement)

PDB-8a9k:
Cryo-EM structure of USP1-UAF1 bound to FANCI and mono-ubiquitinated FANCD2 with ML323 (consensus reconstruction)

PDB-9fcj:
USP1 bound to ML323 and ubiquitin conjugated to FANCD2 (ordered subset, focused refinement)

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