Chemical Components in the PDB

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S3P : Summary

Code

S3P

One-letter code

X

Molecule name

SHIKIMATE-3-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0 (3R,4S,5R)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid

Formula

C7 H11 O8 P

Formal charge

0

Molecular weight

254.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
SMILES CACTVS 3.341 O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1

IUPAC InChI key

QYOJSKGCWNAKGW-PBXRRBTRSA-N
S3P

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned