Chemical Components in the PDB

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PSR : Summary

Code

PSR

One-letter code

X

Molecule name

THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] butanethioate
OpenEye OEToolkits 1.5.0 S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] butanethioate

Formula

C15 H29 N2 O8 P S

Formal charge

0

Molecular weight

428.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCC
SMILES CACTVS 3.341 CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m1/s1

IUPAC InChI key

PZIQDUSGQUZEBS-CYBMUJFWSA-N
PSR

wwPDB Information

Atom count

56 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned