Chemical Components in the PDB

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314 : Summary

Code

314

One-letter code

X

Molecule name

N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N'-[(1S,2R)-2-[(2R,4S)-4-benzylpiperidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
OpenEye OEToolkits 1.5.0 N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-(phenylmethyl)piperidin-2-yl]propan-2-yl]-5-methyl-N',N'-dipropyl-benzene-1,3-dicarboxamide

Formula

C36 H45 F2 N3 O3

Formal charge

0

Molecular weight

605.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCCC(Cc3ccccc3)C4
SMILES CACTVS 3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3C[CH](CCN3)Cc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)NC(Cc2cc(cc(c2)F)F)C(C3CC(CCN3)Cc4ccccc4)O)C
Canonical SMILES CACTVS 3.341 CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3C[C@H](CCN3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2cc(cc(c2)F)F)[C@@H]([C@H]3C[C@H](CCN3)Cc4ccccc4)O)C

IUPAC InChI

InChI=1S/C36H45F2N3O3/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25/h6-10,15-16,18-19,22-23,26,32-34,39,42H,4-5,11-14,17,20-21H2,1-3H3,(H,40,43)/t26-,32-,33+,34-/m1/s1

IUPAC InChI key

UKXYKYZOSFWZIM-FLQGXGFZSA-N
314

wwPDB Information

Atom count

89 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned