Chemical Components in the PDB

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137 : Summary

Code

137

One-letter code

X

Molecule name

1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-arabinitol
OpenEye OEToolkits 1.5.0 2-[[(2R,3S,4R)-2,3,4-trihydroxy-5-phosphonooxy-pentyl]amino]benzoic acid

Formula

C12 H18 N O9 P

Formal charge

0

Molecular weight

351.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O
SMILES CACTVS 3.341 O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1

IUPAC InChI key

AULMJMUNCOBRHC-MXWKQRLJSA-N
137

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-06-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned