Chemical Components in the PDB

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X57 : Summary

Code

X57

One-letter code

X

Molecule name

(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[(3~{R},6~{S})-6-aminocarbonyl-1-methanoyl-4-methyl-3,6-dihydro-2~{H}-pyridin-3-yl]amino]oxy-2-fluoranyl-ethanoic acid

Formula

C10 H14 F N3 O5

Formal charge

0

Molecular weight

275.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N
SMILES CACTVS 3.385 CC1=C[CH](N(C[CH]1NO[CH](F)C(O)=O)C=O)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O)N
Canonical SMILES CACTVS 3.385 CC1=C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O)F)C=O)C(=O)N

IUPAC InChI

InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1

IUPAC InChI key

NOCLDVJNWBTORY-FXQIFTODSA-N
X57

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-13

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned