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Q1P : Summary

Code

Q1P

One-letter code

X

Molecule name

3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(5-bromo-2-hydroxyphenyl)sulfonyl]amino}-5-cyclopropyl-6-fluoro-2-hydroxybenzoic acid
OpenEye OEToolkits 2.0.7 5-[(5-bromanyl-2-oxidanyl-phenyl)sulfonylamino]-3-cyclopropyl-2-fluoranyl-6-oxidanyl-benzoic acid

Formula

C16 H13 Br F N O6 S

Formal charge

0

Molecular weight

446.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C1CC1)cc(c(c(C(O)=O)c2F)O)NS(=O)(=O)c3cc(ccc3O)Br
SMILES CACTVS 3.385 OC(=O)c1c(O)c(N[S](=O)(=O)c2cc(Br)ccc2O)cc(C3CC3)c1F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O
Canonical SMILES CACTVS 3.385 OC(=O)c1c(O)c(N[S](=O)(=O)c2cc(Br)ccc2O)cc(C3CC3)c1F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)S(=O)(=O)Nc2cc(c(c(c2O)C(=O)O)F)C3CC3)O

IUPAC InChI

InChI=1S/C16H13BrFNO6S/c17-8-3-4-11(20)12(5-8)26(24,25)19-10-6-9(7-1-2-7)14(18)13(15(10)21)16(22)23/h3-7,19-21H,1-2H2,(H,22,23)

IUPAC InChI key

LZQVQCAIOFNYFL-UHFFFAOYSA-N
Q1P

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-06

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned