Chemical Components in the PDB

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A1H2A : Summary

Code

A1H2A

One-letter code

X

Molecule name

(2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid

Synonyms

Ketobutyryl-thiamine diphosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-2-oxidanyl-butanoic acid

Formula

C16 H25 N4 O10 P2 S

Formal charge

1

Molecular weight

527.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[C](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILES OpenEye OEToolkits 2.0.7 CCC(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(C(=O)O)O
Canonical SMILES CACTVS 3.385 CC[C@](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(C(=O)O)O

IUPAC InChI

InChI=1S/C16H24N4O10P2S/c1-4-16(23,15(21)22)14-20(8-11-7-18-10(3)19-13(11)17)9(2)12(33-14)5-6-29-32(27,28)30-31(24,25)26/h7,23H,4-6,8H2,1-3H3,(H5-,17,18,19,21,22,24,25,26,27,28)/p+1/t16-/m1/s1

IUPAC InChI key

FMOBPODOIDIUAY-MRXNPFEDSA-O
A1H2A

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-16

Last modified at

2024-06-07

Status

Released

Obsoleted

Not Assigned