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



RP0 : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C16 C C1 N Y N 0 2.338 -0.091 1.157
2 C17 C C2 N N N 0 2.987 -0.993 2.06
3 C14 C C3 N Y N 0 2.859 0.115 -0.123
4 C13 C C4 N Y N 0 2.227 0.981 -0.994
5 C12 C C5 N Y N 0 1.08 1.646 -0.604
6 C11 C C6 N Y N 0 0.554 1.448 0.668
7 C20 C C7 N N N 0 -4.923 -2.155 0.053
8 C19 C C8 N Y N 0 1.179 0.58 1.549
9 C01 C C9 N N N 0 -0.456 -0.391 -1.363
10 C02 C C10 N Y N 0 -1.843 -0.46 -0.777
11 C04 C C11 N Y N 0 -3.8 -1.238 -0.162
12 C05 C C12 N Y N 0 -3.753 0.075 0.212
13 C06 C C13 N Y N 0 -2.501 0.565 -0.191
14 N10 N N1 N N N 0 -0.606 2.123 1.057
15 N18 N N2 N N N 0 3.502 -1.709 2.776
16 N22 N N3 N N N 0 -4.837 -3.435 -0.363
17 O03 O O1 N Y N 0 -2.629 -1.544 -0.758
18 O08 O O2 N N N 0 -1.385 2.616 -1.233
19 O09 O O3 N N N 0 -2.918 2.918 0.718
20 O21 O O4 N N N 0 -5.933 -1.762 0.606
21 S07 S S1 N N N 0 -1.9 2.207 0.027
22 BR15 BR BR1 N N N 0 4.429 -0.791 -0.663
23 H131 H H1 N N N 0 2.631 1.14 -1.983
24 H121 H H2 N N N 0 0.591 2.322 -1.289
25 H191 H H3 N N N 0 0.769 0.422 2.536
26 H012 H H4 N N N 0 0.275 -0.641 -0.594
27 H013 H H5 N N N 0 -0.374 -1.101 -2.186
28 H011 H H6 N N N 0 -0.266 0.617 -1.731
29 H051 H H7 N N N 0 -4.53 0.629 0.717
30 H101 H H8 N N N 0 -0.653 2.542 1.93
31 H222 H H9 N N N 0 -4.032 -3.749 -0.803
32 H221 H H10 N N N 0 -5.581 -4.042 -0.221



RP0 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N22 C20 N C sing 1.35 N N
2 O21 C20 O C doub 1.22 N N
3 C20 C04 C C sing 1.47 N N
4 C04 O03 C O sing 1.35 N Y
5 C04 C05 C C doub 1.37 N Y
6 BR15 C14 BR C sing 1.89 N N
7 N18 C17 N C trip 1.14 N N
8 O03 C02 O C sing 1.34 N Y
9 C17 C16 C C sing 1.43 N N
10 C05 C06 C C sing 1.4 N Y
11 C14 C16 C C doub 1.4 N Y
12 C14 C13 C C sing 1.38 N Y
13 C16 C19 C C sing 1.4 N Y
14 C02 C06 C C doub 1.35 N Y
15 C02 C01 C C sing 1.51 N N
16 C13 C12 C C doub 1.38 N Y
17 C06 S07 C S sing 1.76 N N
18 C19 C11 C C doub 1.39 N Y
19 C12 C11 C C sing 1.39 N Y
20 C11 N10 C N sing 1.4 N N
21 S07 N10 S N sing 1.66 N N
22 S07 O09 S O doub 1.42 N N
23 S07 O08 S O doub 1.42 N N
24 C13 H131 C H sing 1.08 N N
25 C12 H121 C H sing 1.08 N N
26 C19 H191 C H sing 1.08 N N
27 C01 H012 C H sing 1.09 N N
28 C01 H013 C H sing 1.09 N N
29 C01 H011 C H sing 1.09 N N
30 C05 H051 C H sing 1.08 N N
31 N10 H101 N H sing 0.97 N N
32 N22 H222 N H sing 0.97 N N
33 N22 H221 N H sing 0.97 N N



RP0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RP0 5ssf Open in New Window Bound ligand 1 1