Chemical Components in the PDB

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7F3 : Summary

Code

7F3

One-letter code

X

Molecule name

(1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-4-fluoro-1-[4-fluoro-3-(pyrimidin-5-yl)phenyl]-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine
OpenEye OEToolkits 1.9.2 (3S)-7-fluoranyl-3-(4-fluoranyl-3-pyrimidin-5-yl-phenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]isoindol-1-amine

Formula

C24 H14 F5 N5

Formal charge

0

Molecular weight

467.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1nccc(c1)C3(N=C(c2c(F)cccc23)N)c5ccc(F)c(c4cncnc4)c5
SMILES CACTVS 3.385 NC1=N[C](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)F)C(=NC2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N
Canonical SMILES CACTVS 3.385 NC1=N[C@](c2ccnc(c2)C(F)(F)F)(c3ccc(F)c(c3)c4cncnc4)c5cccc(F)c15
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1)F)C(=N[C@@]2(c3ccc(c(c3)c4cncnc4)F)c5ccnc(c5)C(F)(F)F)N

IUPAC InChI

InChI=1S/C24H14F5N5/c25-18-5-4-14(8-16(18)13-10-31-12-32-11-13)23(15-6-7-33-20(9-15)24(27,28)29)17-2-1-3-19(26)21(17)22(30)34-23/h1-12H,(H2,30,34)/t23-/m0/s1

IUPAC InChI key

UDQUVXUVXUGJFO-QHCPKHFHSA-N
7F3

wwPDB Information

Atom count

48 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-27

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned