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8Q1 : Summary

Code

8Q1

One-letter code

X

Molecule name

S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] dodecanethioate
OpenEye OEToolkits 2.0.6 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] dodecanethioate

Formula

C23 H45 N2 O8 P S

Formal charge

0

Molecular weight

540.651 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCCCCCCCCCC)SCCNC(CCNC(C(C(COP(=O)(O)O)(C)C)O)=O)=O
SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1

IUPAC InChI key

MVHUOSAYFQKAMT-NRFANRHFSA-N
8Q1

wwPDB Information

Atom count

80 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-28

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned