Chemical Components in the PDB

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52L : Summary

Code

52L

One-letter code

X

Molecule name

DAHP Oxime

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxyimino)-7-(phosphonooxy)heptanoic acid
OpenEye OEToolkits 1.9.2 (2E,4R,5S,6R)-2-hydroxyimino-4,5,6-tris(oxidanyl)-7-phosphonooxy-heptanoic acid

Formula

C7 H14 N O10 P

Formal charge

0

Molecular weight

303.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(/O)=C(\C(O)=O)CC(C(O)C(COP(O)(O)=O)O)O
SMILES CACTVS 3.385 ON=C(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 C(C(C(C(COP(=O)(O)O)O)O)O)C(=NO)C(=O)O
Canonical SMILES CACTVS 3.385 O/N=C(C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)/C(=N\O)/C(=O)O

IUPAC InChI

InChI=1S/C7H14NO10P/c9-4(1-3(8-14)7(12)13)6(11)5(10)2-18-19(15,16)17/h4-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/b8-3+/t4-,5-,6+/m1/s1

IUPAC InChI key

KFGHSGKOOHKNEU-WVMCLEPLSA-N
52L

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

2015-07-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned