Chemical Components in the PDB

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RP0 : Summary

Code

RP0

One-letter code

X

Molecule name

4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[(4-bromanyl-3-cyano-phenyl)sulfamoyl]-5-methyl-furan-2-carboxamide

Formula

C13 H10 Br N3 O4 S

Formal charge

0

Molecular weight

384.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1cc(C#N)c(Br)cc1)c1cc(oc1C)C(N)=O
SMILES CACTVS 3.385 Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C#N)Br
Canonical SMILES CACTVS 3.385 Cc1oc(cc1[S](=O)(=O)Nc2ccc(Br)c(c2)C#N)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(o1)C(=O)N)S(=O)(=O)Nc2ccc(c(c2)C#N)Br

IUPAC InChI

InChI=1S/C13H10BrN3O4S/c1-7-12(5-11(21-7)13(16)18)22(19,20)17-9-2-3-10(14)8(4-9)6-15/h2-5,17H,1H3,(H2,16,18)

IUPAC InChI key

KCUXIGLONPMWPT-UHFFFAOYSA-N
RP0

wwPDB Information

Atom count

32 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned