Chemical Components in the PDB

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SPS : Summary

Code

SPS

One-letter code

X

Molecule name

SPARSOMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-N-[(1S)-2-hydroxy-1-({(R)-[(methylsulfanyl)methyl]sulfinyl}methyl)ethyl]-3-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)prop-2-enamide
OpenEye OEToolkits 1.5.0 (E)-N-[(2S)-1-hydroxy-3-[(R)-methylsulfanylmethylsulfinyl]propan-2-yl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide

Formula

C13 H19 N3 O5 S2

Formal charge

0

Molecular weight

361.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=C(\C=C\C(=O)NC(CS(=O)CSC)CO)C(=O)N1)C
SMILES CACTVS 3.385 CSC[S](=O)C[CH](CO)NC(=O)C=CC1=C(C)NC(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.5 CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CS(=O)CSC
Canonical SMILES CACTVS 3.385 CSC[S@](=O)C[C@H](CO)NC(=O)/C=C/C1=C(C)NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@@](=O)CSC

IUPAC InChI

InChI=1S/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1

IUPAC InChI key

XKLZIVIOZDNKEQ-CLQLPEFOSA-N
SPS

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-01

Last modified at

2012-01-05

Status

Released

Obsoleted

Not Assigned