Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K53 : Summary

Code

K53

One-letter code

X

Molecule name

(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-N-{(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
OpenEye OEToolkits 1.7.0 (5S)-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-(2-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide

Formula

C31 H35 N3 O9 S

Formal charge

0

Molecular weight

625.689 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c3cc2OCOc2cc3)C5OC(=O)N(c4c(O)cccc4)C5
SMILES CACTVS 3.370 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4
SMILES OpenEye OEToolkits 1.7.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccccc3O)O)S(=O)(=O)c4ccc5c(c4)OCO5
Canonical SMILES CACTVS 3.370 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)[S](=O)(=O)c4ccc5OCOc5c4
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)O)S(=O)(=O)c4ccc5c(c4)OCO5

IUPAC InChI

InChI=1S/C31H35N3O9S/c1-20(2)16-33(44(39,40)22-12-13-27-28(15-22)42-19-41-27)17-26(36)23(14-21-8-4-3-5-9-21)32-30(37)29-18-34(31(38)43-29)24-10-6-7-11-25(24)35/h3-13,15,20,23,26,29,35-36H,14,16-19H2,1-2H3,(H,32,37)/t23-,26+,29-/m0/s1

IUPAC InChI key

ACRHTKSQCOUKAC-LBGGBARHSA-N
K53

wwPDB Information

Atom count

79 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned