Chemical Components in the PDB

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XQL : Summary

Code

XQL

One-letter code

X

Molecule name

1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea

Formula

C23 H24 F2 N6 O3

Formal charge

0

Molecular weight

470.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCOC)F
Canonical SMILES CACTVS 3.385 COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1ccc(n1)c2c[nH]c3c2c(ccn3)Oc4c(cc(cc4F)NC(=O)NCCOC)F

IUPAC InChI

InChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32)

IUPAC InChI key

AMSRRTXLQMAOQA-UHFFFAOYSA-N
XQL

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-08

Last modified at

2024-06-21

Status

Released

Obsoleted

Not Assigned