Chemical Components in the PDB

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FGF : Summary

Code

FGF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

Formula

C25 H30 N8 O4

Formal charge

0

Molecular weight

506.557 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

BHKDKKZMPODMIQ-UHFFFAOYSA-N
FGF

wwPDB Information

Atom count

67 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-02

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned