Chemical Components in the PDB

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PZF : Summary

Code

PZF

One-letter code

X

Molecule name

(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
OpenEye OEToolkits 1.5.0 (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

Formula

C20 H18 F3 N5 O

Formal charge

0

Molecular weight

401.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2ccc(OC)nc2)c3)CC4N
SMILES CACTVS 3.341 COc1ccc(cn1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cn1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F
Canonical SMILES CACTVS 3.341 COc1ccc(cn1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F

IUPAC InChI

InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1

IUPAC InChI key

IFKWHPAWYJARQJ-DYVFJYSZSA-N
PZF

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

2007-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned