Chemical Components in the PDB

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K30 : Summary

Code

K30

One-letter code

X

Molecule name

(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
OpenEye OEToolkits 1.5.0 (2S)-4-(2,5-difluorophenyl)-N-[(1S,3R,4S)-3-fluoro-1-methyl-piperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide

Formula

C25 H28 F3 N3 O2

Formal charge

0

Molecular weight

459.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2ccccc2)CO)C)CCN(C)C4
SMILES CACTVS 3.341 CN1CC[CH]([CH](F)C1)N(C)C(=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F
SMILES OpenEye OEToolkits 1.5.0 CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3ccccc3)c4cc(ccc4F)F
Canonical SMILES CACTVS 3.341 CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F

IUPAC InChI

InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1

IUPAC InChI key

MYBGWENAVMIGMM-GIFXNVAJSA-N
K30

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned