Chemical Components in the PDB

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443 : Summary

Code

443

One-letter code

X

Molecule name

1-(1-{(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl}piperidin-4-yl)tetrahydropyrimidin-2(1H)-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 1-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxy-propanoyl]piperidin-4-yl]-1,3-diazinan-2-one

Formula

C22 H26 Cl N3 O5 S

Formal charge

0

Molecular weight

479.977 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O[CH](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[CH](CC3)N4CCCNC4=O
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)CC(C(=O)N3CCC(CC3)N4CCCNC4=O)O
Canonical SMILES CACTVS 3.352 O[C@H](C[S](=O)(=O)c1ccc2cc(Cl)ccc2c1)C(=O)N3CC[C@@H](CC3)N4CCCNC4=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)C[C@H](C(=O)N3CCC(CC3)N4CCCNC4=O)O

IUPAC InChI

InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1

IUPAC InChI key

GEHAEMCVKDPMKO-HXUWFJFHSA-N
443

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned