PSR

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

Created:	2002-02-26
Last modified:	2024-09-27

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3 entries where PSR is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	0

2D diagram of PSR

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Chemical Component Summary
Name	THIOBUTYRIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
Systematic Name (OpenEye OEToolkits)	S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] butanethioate
Formula	C₁₅ H₂₉ N₂ O₈ P S
Molecular Weight	428.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	PZIQDUSGQUZEBS-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	446842

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.