Chemical Components in the PDB

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622 : Summary

Code

622

One-letter code

X

Molecule name

6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
OpenEye OEToolkits 2.0.6 6-fluoranyl-~{N}-[(5-fluoranyl-2-methoxy-pyridin-3-yl)methyl]-5-[(5-methyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

Formula

C21 H19 F2 N5 O

Formal charge

0

Molecular weight

395.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
SMILES CACTVS 3.385 COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F
Canonical SMILES CACTVS 3.385 COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F

IUPAC InChI

InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)

IUPAC InChI key

NSMOZFXKTHCPTQ-UHFFFAOYSA-N
622

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-15

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned