Chemical Components in the PDB

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L1X : Summary

Code

L1X

One-letter code

X

Molecule name

N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-fluoranyl-4-[1-methyl-6-(1H-pyrazol-4-yl)indazol-5-yl]oxy-phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxidanylidene-pyridine-3-carboxamide

Formula

C30 H22 F2 N6 O3

Formal charge

0

Molecular weight

552.531 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)N2C(=CC=C(C2=O)C(=O)Nc6ccc(Oc3cc5c(cc3c4cnnc4)n(nc5)C)c(F)c6)C
SMILES CACTVS 3.370 Cn1ncc2cc(Oc3ccc(NC(=O)C4=CC=C(C)N(C4=O)c5ccc(F)cc5)cc3F)c(cc12)c6c[nH]nc6
SMILES OpenEye OEToolkits 1.7.6 CC1=CC=C(C(=O)N1c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4cc5cnn(c5cc4c6c[nH]nc6)C
Canonical SMILES CACTVS 3.370 Cn1ncc2cc(Oc3ccc(NC(=O)C4=CC=C(C)N(C4=O)c5ccc(F)cc5)cc3F)c(cc12)c6c[nH]nc6
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC=C(C(=O)N1c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4cc5cnn(c5cc4c6c[nH]nc6)C

IUPAC InChI

InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)

IUPAC InChI key

QHADVLVFMKEIIP-UHFFFAOYSA-N
L1X

wwPDB Information

Atom count

63 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-05

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned