Chemical Components in the PDB

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7FT : Summary

Code

7FT

One-letter code

X

Molecule name

4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

Formula

C22 H22 Cl N5 O

Formal charge

0

Molecular weight

407.896 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4
Canonical SMILES CACTVS 3.385 COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(c(c1OC)C)Cn2cc(c3c2nc(nc3Cl)N)Cc4ccccc4

IUPAC InChI

InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)

IUPAC InChI key

CBDCNHPEKJZUHT-UHFFFAOYSA-N
7FT

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-19

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned