Chemical Components in the PDB

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FP4 : Summary

Code

FP4

One-letter code

X

Molecule name

3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}-1H-indazol-3-yl)propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}-1H-indazol-3-yl)propan-1-ol
OpenEye OEToolkits 1.7.0 3-[4-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]-1H-indazol-3-yl]propan-1-ol

Formula

C21 H18 N6 O2

Formal charge

0

Molecular weight

386.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n5ccc1c(oc(c1Nc3cccc2nnc(c23)CCCO)c4ncccn4)c5
SMILES CACTVS 3.370 OCCCc1n[nH]c2cccc(Nc3c(oc4cnccc34)c5ncccn5)c12
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(c(c1)Nc3c4ccncc4oc3c5ncccn5)c(n[nH]2)CCCO
Canonical SMILES CACTVS 3.370 OCCCc1n[nH]c2cccc(Nc3c(oc4cnccc34)c5ncccn5)c12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(c(c1)Nc3c4ccncc4oc3c5ncccn5)c(n[nH]2)CCCO

IUPAC InChI

InChI=1S/C21H18N6O2/c28-11-2-6-16-18-14(4-1-5-15(18)26-27-16)25-19-13-7-10-22-12-17(13)29-20(19)21-23-8-3-9-24-21/h1,3-5,7-10,12,25,28H,2,6,11H2,(H,26,27)

IUPAC InChI key

SYIQWALXOCKNEW-UHFFFAOYSA-N
FP4

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned