Chemical Components in the PDB

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TF7 : Summary

Code

TF7

One-letter code

X

Molecule name

(3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(dihydroxy-lambda~4~-sulfanyl)-4-(1H-1,2,3-triazol-1-yl)-D-valine
OpenEye OEToolkits 1.7.0 (2S,3S)-2-azanyl-3-(dihydroxy-$l^{4}-sulfanyl)-3-methyl-4-(1,2,3-triazol-1-yl)butanoic acid

Formula

C7 H14 N4 O4 S

Formal charge

0

Molecular weight

250.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(S(O)O)(Cn1nncc1)C
SMILES CACTVS 3.370 C[C](Cn1ccnn1)([CH](N)C(O)=O)[SH](O)O
SMILES OpenEye OEToolkits 1.7.0 CC(Cn1ccnn1)(C(C(=O)O)N)S(O)O
Canonical SMILES CACTVS 3.370 C[C@](Cn1ccnn1)([C@@H](N)C(O)=O)[SH](O)O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@](Cn1ccnn1)([C@H](C(=O)O)N)S(O)O

IUPAC InChI

InChI=1S/C7H14N4O4S/c1-7(16(14)15,5(8)6(12)13)4-11-3-2-9-10-11/h2-3,5,14-16H,4,8H2,1H3,(H,12,13)/t5-,7-/m0/s1

IUPAC InChI key

YZPZKAQMEJGYGB-FSPLSTOPSA-N
TF7

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned