Chemical Components in the PDB

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THZ : Summary

Code

THZ

One-letter code

R

Molecule name

1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
OpenEye OEToolkits 1.7.0 1-[(4S)-4-azanyl-5-(1,3-benzothiazol-2-yl)-5-oxo-pentyl]guanidine

Formula

C13 H17 N5 O S

Formal charge

0

Molecular weight

291.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N
SMILES CACTVS 3.370 N[CH](CCCNC(N)=N)C(=O)c1sc2ccccc2n1
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(N)=N)C(=O)c1sc2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)c1nc2ccccc2s1)N

IUPAC InChI

InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

IUPAC InChI key

MAJHCCQPIDXPAN-QMMMGPOBSA-N
THZ

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned