Chemical Components in the PDB

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PF2 : Summary

Code

PF2

One-letter code

X

Molecule name

2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine
OpenEye OEToolkits 1.5.0 (3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone

Formula

C17 H24 F2 N6 O

Formal charge

0

Molecular weight

366.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4(F)CCN(C(=O)C3NCC(N2CCN(c1ncccn1)CC2)C3)C4
SMILES CACTVS 3.341 FC1(F)CCN(C1)C(=O)[CH]2C[CH](CN2)N3CCN(CC3)c4ncccn4
SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCC(C4)(F)F
Canonical SMILES CACTVS 3.341 FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCC(C4)(F)F

IUPAC InChI

InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1

IUPAC InChI key

QWEWGXUTRTXFRF-KBPBESRZSA-N
PF2

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned