Chemical Components in the PDB

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REX : Summary

Code

REX

One-letter code

X

Molecule name

GLYCYL-L-ALPHA-AMINO-EPSILON-PIMELYL-D-ALANYL-D-ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(6S)-6-[(ammonioacetyl)amino]-6-carboxylatohexanoyl}-D-alanyl-D-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-(2-azaniumylethanoylamino)-7-[[(2R)-1-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-7-oxo-heptanoate

Formula

C15 H26 N4 O7

Formal charge

0

Molecular weight

374.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)O)C)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
SMILES CACTVS 3.341 C[CH](NC(=O)[CH](C)NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C)C(=O)O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]
Canonical SMILES CACTVS 3.341 C[C@@H](NC(=O)[C@@H](C)NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+]

IUPAC InChI

InChI=1S/C15H26N4O7/c1-8(13(22)18-9(2)14(23)24)17-11(20)6-4-3-5-10(15(25)26)19-12(21)7-16/h8-10H,3-7,16H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t8-,9-,10+/m1/s1

IUPAC InChI key

RALBRZJHHGWNNU-BBBLOLIVSA-N
REX

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned