Chemical Components in the PDB

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2BI : Summary

Code

2BI

One-letter code

X

Molecule name

2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,5-trichloro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
OpenEye OEToolkits 1.7.6 2,4,5-tris(chloranyl)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

Formula

C10 H7 Cl3 N2 O3 S

Formal charge

0

Molecular weight

341.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1noc(c1)C)c2cc(Cl)c(Cl)cc2Cl
SMILES CACTVS 3.370 Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl
Canonical SMILES CACTVS 3.370 Cc1onc(N[S](=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)NS(=O)(=O)c2cc(c(cc2Cl)Cl)Cl

IUPAC InChI

InChI=1S/C10H7Cl3N2O3S/c1-5-2-10(14-18-5)15-19(16,17)9-4-7(12)6(11)3-8(9)13/h2-4H,1H3,(H,14,15)

IUPAC InChI key

HFFXLYHRNRKAPM-UHFFFAOYSA-N
2BI

wwPDB Information

Atom count

26 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-06

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned



2BI : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.378 -0.825 -0.481
2 C11 C C11 N Y N 0 2.665 0.239 0.1
3 C14 C C14 N Y N 0 3.631 2.072 0.795
4 C15 C C15 N Y N 0 3.746 0.727 0.883
5 C16 C C16 N N N 0 4.529 3.096 1.44
6 C2 C C2 N Y N 0 -0.849 -1.315 0.724
7 C3 C C3 N Y N 0 -2.014 -0.808 1.269
8 C4 C C4 N Y N 0 -2.71 0.189 0.609
9 C5 C C5 N Y N 0 -2.239 0.679 -0.596
10 C6 C C6 N Y N 0 -1.07 0.175 -1.138
11 CL7 CL CL7 N N N 0 0.024 -2.567 1.552
12 CL8 CL CL8 N N N 0 -4.173 0.825 1.293
13 CL9 CL CL9 N N N 0 -3.111 1.93 -1.426
14 H1 H H1 N N N 0 -2.382 -1.191 2.21
15 H2 H H2 N N N 0 -0.702 0.557 -2.079
16 H3 H H3 N N N 0 2.833 -1.799 0.309
17 H4 H H4 N N N 0 4.49 0.156 1.418
18 H5 H H5 N N N 0 4.178 4.096 1.189
19 H6 H H6 N N N 0 4.511 2.965 2.522
20 H7 H H7 N N N 0 5.548 2.967 1.075
21 N10 N N10 N N N 0 2.339 -1.092 -0.136
22 N12 N N12 N Y N 0 2.036 1.293 -0.35
23 O13 O O13 N Y N 0 2.56 2.316 0.027
24 O8 O O8 N N N 0 0.98 -2.886 -1.148
25 O9 O O9 N N N 0 1.346 -0.735 -2.367
26 S7 S S7 N N N 0 1.107 -1.472 -1.175



2BI : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C14 C C sing 1.51 N N
2 C14 O13 C O sing 1.34 N Y
3 C14 C15 C C doub 1.35 N Y
4 O13 N12 O N sing 1.21 N Y
5 C15 C11 C C sing 1.42 N Y
6 CL9 C5 CL C sing 1.74 N N
7 CL8 C4 CL C sing 1.74 N N
8 N12 C11 N C doub 1.31 N Y
9 C5 C4 C C doub 1.38 N Y
10 C5 C6 C C sing 1.38 N Y
11 C11 N10 C N sing 1.39 N N
12 C4 C3 C C sing 1.38 N Y
13 C6 C1 C C doub 1.38 N Y
14 O8 S7 O S doub 1.42 N N
15 C3 C2 C C doub 1.38 N Y
16 C1 C2 C C sing 1.38 N Y
17 C1 S7 C S sing 1.76 N N
18 C2 CL7 C CL sing 1.74 N N
19 N10 S7 N S sing 1.66 N N
20 S7 O9 S O doub 1.42 N N
21 C3 H1 C H sing 1.08 N N
22 C6 H2 C H sing 1.08 N N
23 N10 H3 N H sing 0.97 N N
24 C15 H4 C H sing 1.08 N N
25 C16 H5 C H sing 1.09 N N
26 C16 H6 C H sing 1.09 N N
27 C16 H7 C H sing 1.09 N N



2BI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2BI 4iz0 Open in New Window Bound ligand 2 1