Chemical Components in the PDB

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FC9 : Summary

Code

FC9

One-letter code

X

Molecule name

2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[({[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-4-yl]methyl}carbamothioyl)amino]benzoic acid
OpenEye OEToolkits 1.7.6 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-5-[[1-(4-sulfamoylphenyl)-1,2,3-triazol-4-yl]methylcarbamothioylamino]benzoic acid

Formula

C30 H22 N6 O7 S2

Formal charge

0

Molecular weight

642.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)n2nnc(c2)CNC(=S)Nc6ccc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)c6
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)n2cc(CNC(=S)Nc3ccc(c(c3)C(O)=O)C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)nn2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1n2cc(nn2)CNC(=S)Nc3ccc(c(c3)C(=O)O)C4=C5C=CC(=O)C=C5Oc6c4ccc(c6)O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C30H22N6O7S2/c31-45(41,42)21-6-2-18(3-7-21)36-15-17(34-35-36)14-32-30(44)33-16-1-8-22(25(11-16)29(39)40)28-23-9-4-19(37)12-26(23)43-27-13-20(38)5-10-24(27)28/h1-13,15,37H,14H2,(H,39,40)(H2,31,41,42)(H2,32,33,44)

IUPAC InChI key

YKWZALQMWYUDGJ-UHFFFAOYSA-N
FC9

wwPDB Information

Atom count

67 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-03

Last modified at

2015-11-06

Status

Released

Obsoleted

Not Assigned