Chemical Components in the PDB

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TP7 : Summary

Code

TP7

One-letter code

X

Molecule name

Coenzyme B

Synonyms

7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S,3R)-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid

Formula

C11 H22 N O7 P S

Formal charge

0

Molecular weight

343.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O

IUPAC InChI

InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1

IUPAC InChI key

JBJSVEVEEGOEBZ-SCZZXKLOSA-N
TP7

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned