Chemical Components in the PDB

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H2V : Summary

Code

H2V

One-letter code

X

Molecule name

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

Synonyms

S-glycyl-4'-phosphopantetheine

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate
OpenEye OEToolkits 1.7.6 S-[2-[3-[(3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl)amino]propanoylamino]ethyl] 2-azanylethanethioate

Formula

C13 H26 N3 O8 P S

Formal charge

0

Molecular weight

415.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN
SMILES CACTVS 3.370 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CN
SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O
Canonical SMILES CACTVS 3.370 CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CN
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CN)O

IUPAC InChI

InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1

IUPAC InChI key

CGYKHWUDQZHKBD-LLVKDONJSA-N
H2V

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-21

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned