Chemical Components in the PDB

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AR2 : Summary

Code

AR2

One-letter code

R

Molecule name

ARGINYL-BENZOTHIAZOLE-6-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(L-arginyl)-1,3-benzothiazole-6-carboxylic acid
OpenEye OEToolkits 1.7.0 2-[(2S)-2-azanyl-5-carbamimidamido-pentanoyl]-1,3-benzothiazole-6-carboxylic acid

Formula

C14 H17 N5 O3 S

Formal charge

0

Molecular weight

335.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc2nc(sc2c1)C(=O)C(N)CCCNC(=[N@H])N
SMILES CACTVS 3.370 N[CH](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1C(=O)O)sc(n2)C(=O)C(CCCNC(=N)N)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCCNC(N)=N)C(=O)c1sc2cc(ccc2n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)N

IUPAC InChI

InChI=1S/C14H17N5O3S/c15-8(2-1-5-18-14(16)17)11(20)12-19-9-4-3-7(13(21)22)6-10(9)23-12/h3-4,6,8H,1-2,5,15H2,(H,21,22)(H4,16,17,18)/t8-/m0/s1

IUPAC InChI key

FNGTVLJWXRDWAE-QMMMGPOBSA-N
AR2

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2000-01-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned