Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CYR : Summary

Code

CYR

One-letter code

C

Molecule name

N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)METHYL]-L-ORNITHINATE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[(4S)-4-amino-4-carboxybutyl]amino}{[(2R)-2-amino-2-carboxyethyl]sulfanyl}methaniminium
OpenEye OEToolkits 1.5.0 [[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyl-methylidene]azanium

Formula

C9 H19 N4 O4 S

Formal charge

1

Molecular weight

279.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCCNC(\SCC(N)C(=O)O)=[NH2+]
SMILES CACTVS 3.341 N[CH](CCCNC(=[NH2+])SC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CC(C(=O)O)N)CNC(=[NH2+])SCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCCNC(=[NH2+])SC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1

IUPAC InChI key

FBDBZWJNHYXEKT-WDSKDSINSA-O
CYR

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2005-08-04

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned