Chemical Components in the PDB

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9RQ : Summary

Code

9RQ

One-letter code

X

Molecule name

[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid

Formula

C18 H17 O8 P S

Formal charge

0

Molecular weight

424.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccccc1)P(=O)(O)Oc2ccc3c(c2)OC(=O)C=C3CS(=O)(=O)O

IUPAC InChI

InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1

IUPAC InChI key

HLYLTMSHSJKDCP-LBPRGKRZSA-N
9RQ

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-04

Last modified at

2018-12-07

Status

Released

Obsoleted

Not Assigned