Chemical Components in the PDB

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DLI : Summary

Code

DLI

One-letter code

X

Molecule name

(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE

Systematic names

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

Formula

C21 H19 F3 N4 O2 S

Formal charge

0

Molecular weight

448.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CC(c3cc(F)c(F)cc3F)C(N)C4)C
SMILES CACTVS 3.341 C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F
SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F
Canonical SMILES CACTVS 3.341 C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F

IUPAC InChI

InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1

IUPAC InChI key

OAWGQHXWGXOUKV-BEFAXECRSA-N
DLI

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned