Chemical Components in the PDB

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189 : Summary

Code

189

One-letter code

X

Molecule name

N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{[ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL)METHYL]ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-benzyl-2-(2,6-dimethylphenoxy)-N-{[(3R,4R)-4-{[(2-methylpropyl)(phenylsulfonyl)amino]methyl}pyrrolidin-3-yl]methyl}acetamide
OpenEye OEToolkits 1.5.0 2-(2,6-dimethylphenoxy)-N-[[(3R,4R)-4-[(2-methylpropyl-(phenylsulfonyl)amino)methyl]pyrrolidin-3-yl]methyl]-N-(phenylmethyl)ethanamide

Formula

C33 H43 N3 O4 S

Formal charge

0

Molecular weight

577.777 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(CC1C(CNC1)CN(C(=O)COc2c(cccc2C)C)Cc3ccccc3)CC(C)C)c4ccccc4
SMILES CACTVS 3.341 CC(C)CN(C[CH]1CNC[CH]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1OCC(=O)N(Cc2ccccc2)CC3CNCC3CN(CC(C)C)S(=O)(=O)c4ccccc4)C
Canonical SMILES CACTVS 3.341 CC(C)CN(C[C@H]1CNC[C@@H]1CN(Cc2ccccc2)C(=O)COc3c(C)cccc3C)[S](=O)(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1OCC(=O)N(Cc2ccccc2)C[C@H]3CNC[C@@H]3C[N@@](CC(C)C)S(=O)(=O)c4ccccc4)C

IUPAC InChI

InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/t29-,30-/m1/s1

IUPAC InChI key

MQRMHPRUUKDEKO-LOYHVIPDSA-N
189

wwPDB Information

Atom count

84 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned