Chemical Components in the PDB

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XAG : Summary

Code

XAG

One-letter code

X

Molecule name

N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
OpenEye OEToolkits 2.0.7 [(3~{R})-4-[[3-[2-(2-azanylethylsulfanyl)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Formula

C13 H28 N3 O7 P S

Formal charge

0

Molecular weight

401.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSCCN
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCCN)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSCCN
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCCN)O

IUPAC InChI

InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1

IUPAC InChI key

CPTLMEGLDSUUPJ-NSHDSACASA-N
XAG

wwPDB Information

Atom count

53 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-07

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned