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- ChemComp-FGF: N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: FGF
NameName: N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
Synonyms: Roblitinib; FGF-401

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Chemical information

Composition
Formula: C25H30N8O4 / Number of atoms: 67 / Formula weight: 506.557 / Formal charge: 0
Others

6jpj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JPJ
History
Create componentApr 2, 2019
Initial releaseMay 15, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / 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 3.385COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
OpenEye OEToolkits 2.0.6CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC

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SMILES CANONICAL

CACTVS 3.385COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
OpenEye OEToolkits 2.0.6CN1CCN(C(=O)C1)Cc2cc3c(nc2C=O)N(CCC3)C(=O)Nc4cc(c(cn4)C#N)NCCOC

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InChI

InChI 1.03InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)

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InChIKey

InChI 1.03BHKDKKZMPODMIQ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6jpj:
Crystal structure of FGF401 in complex of FGFR4

PDB-6yi8:
HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB

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