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- ChemComp-VJH: 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~... -

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Basic information

EntryDatabase: PDB chemical components / ID: VJH
NameName: 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide

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Chemical information

Composition
Formula: C29H31FN10O / Number of atoms: 72 / Formula weight: 554.621 / Formal charge: 0
Others

7nzn

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NZN
History
Create componentMay 19, 2021
Initial releaseFeb 9, 2022
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 3.385CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(=O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)Nc2cc(nc(n2)Nc3ccc(cc3)CC(=O)Nc4cccc(c4)F)c5cnn(c5)CCN(C)C

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InChI

InChI 1.03InChI=1S/C29H31FN10O/c1-19-13-27(38-37-19)35-26-16-25(21-17-31-40(18-21)12-11-39(2)3)34-29(36-26)33-23-9-7-20(8-10-23)14-28(41)32-24-6-4-5-22(30)15-24/h4-10,13,15-18H,11-12,14H2,1-3H3,(H,32,41)(H3,33,34,35,36,37,38)

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InChIKey

InChI 1.03PVCJCKVFTUXUMC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nzn:
Structure of RET kinase domain bound to inhibitor JB-48

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