Chemical Components in the PDB

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HST : Summary

Code

HST

One-letter code

X

Molecule name

4-CARBOXY-5-(1-PENTYL)HEXYLSULFANYL-1,2,3-TRIAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(1-pentylhexyl)sulfanyl]-1H-1,2,3-triazole-4-carboxylic acid
OpenEye OEToolkits 1.5.0 5-undecan-6-ylsulfanyl-1H-1,2,3-triazole-4-carboxylic acid

Formula

C14 H25 N3 O2 S

Formal charge

0

Molecular weight

299.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1nnnc1SC(CCCCC)CCCCC
SMILES CACTVS 3.341 CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O
Canonical SMILES CACTVS 3.341 CCCCCC(CCCCC)Sc1[nH]nnc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCC(CCCCC)Sc1c(nn[nH]1)C(=O)O

IUPAC InChI

InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)

IUPAC InChI key

GROSWUGUHPUYIU-UHFFFAOYSA-N
HST

wwPDB Information

Atom count

45 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned