Chemical Components in the PDB

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52M : Summary

Code

52M

One-letter code

X

Molecule name

2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
OpenEye OEToolkits 1.9.2 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-(sulfanylcarbonylamino)benzoic acid

Formula

C21 H13 N O6 S

Formal charge

0

Molecular weight

407.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O
SMILES CACTVS 3.385 OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

IUPAC InChI

InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)

IUPAC InChI key

YMGUTVDFHHFZIJ-UHFFFAOYSA-N
52M

wwPDB Information

Atom count

42 (29 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

2015-07-31

Status

Released

Obsoleted

Not Assigned