Chemical Components in the PDB

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T61 : Summary

Code

T61

One-letter code

X

Molecule name

3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide

Formula

C14 H11 Cl N2 O3

Formal charge

0

Molecular weight

290.702 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO

IUPAC InChI

InChI=1S/C14H11ClN2O3/c15-11-7-6-10(14(19)17-20)8-12(11)16-13(18)9-4-2-1-3-5-9/h1-8,20H,(H,16,18)(H,17,19)

IUPAC InChI key

BBBOKCZDRCMPOZ-UHFFFAOYSA-N
T61

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-04

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned



T61 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N N N1 N N N 0 -4.885 -1.014 0.02
2 C C C1 N N N 0 -3.564 -1.223 -0.145
3 O O O1 N N N 0 -3.147 -2.345 -0.355
4 C1 C C2 N Y N 0 -2.621 -0.086 -0.07
5 C10 C C3 N Y N 0 5.775 -1.089 -0.122
6 C11 C C4 N Y N 0 5.196 0.078 -0.589
7 C12 C C5 N Y N 0 3.829 0.251 -0.513
8 C13 C C6 N Y N 0 -1.253 -0.3 -0.241
9 C2 C C7 N Y N 0 -3.098 1.205 0.165
10 C3 C C8 N Y N 0 -2.217 2.264 0.234
11 C4 C C9 N Y N 0 -0.86 2.052 0.07
12 N1 N N2 N N N 0 0.998 0.56 -0.334
13 C5 C C10 N Y N 0 -0.375 0.77 -0.17
14 C6 C C11 N N N 0 1.566 -0.575 0.119
15 C7 C C12 N Y N 0 3.03 -0.754 0.036
16 C8 C C13 N Y N 0 3.621 -1.928 0.504
17 C9 C C14 N Y N 0 4.989 -2.091 0.418
18 O1 O O2 N N N 0 -5.788 -2.103 -0.052
19 O2 O O3 N N N 0 0.873 -1.452 0.597
20 CL CL CL1 N N N 0 0.242 3.391 0.158
21 H1 H H1 N N N 0 -5.217 -0.119 0.191
22 H2 H H2 N N N 0 6.845 -1.22 -0.184
23 H3 H H3 N N N 0 5.815 0.855 -1.013
24 H4 H H4 N N N 0 3.378 1.163 -0.877
25 H5 H H5 N N N 0 -0.879 -1.296 -0.427
26 H6 H H6 N N N 0 -4.157 1.374 0.293
27 H7 H H7 N N N 0 -2.588 3.262 0.416
28 H8 H H8 N N N 0 3.009 -2.709 0.93
29 H9 H H9 N N N 0 5.447 -2.999 0.781
30 H10 H H10 N N N 0 1.542 1.232 -0.775
31 H11 H H11 N N N 0 -6.713 -1.855 0.079



T61 : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 C2 C C doub 1.38 N Y
2 C3 C4 C C sing 1.38 N Y
3 C2 C1 C C sing 1.4 N Y
4 CL C4 CL C sing 1.74 N N
5 C4 C5 C C doub 1.39 N Y
6 N O1 N O sing 1.42 N N
7 N C N C sing 1.35 N N
8 C1 C C C sing 1.48 N N
9 C1 C13 C C doub 1.4 N Y
10 C O C O doub 1.22 N N
11 C5 C13 C C sing 1.39 N Y
12 C5 N1 C N sing 1.4 N N
13 N1 C6 N C sing 1.35 N N
14 C6 O2 C O doub 1.22 N N
15 C6 C7 C C sing 1.48 N N
16 C7 C8 C C doub 1.4 N Y
17 C7 C12 C C sing 1.4 N Y
18 C8 C9 C C sing 1.38 N Y
19 C12 C11 C C doub 1.38 N Y
20 C9 C10 C C doub 1.38 N Y
21 C11 C10 C C sing 1.38 N Y
22 N H1 N H sing 0.97 N N
23 C10 H2 C H sing 1.08 N N
24 C11 H3 C H sing 1.08 N N
25 C12 H4 C H sing 1.08 N N
26 C13 H5 C H sing 1.08 N N
27 C2 H6 C H sing 1.08 N N
28 C3 H7 C H sing 1.08 N N
29 C8 H8 C H sing 1.08 N N
30 C9 H9 C H sing 1.08 N N
31 N1 H10 N H sing 0.97 N N
32 O1 H11 O H sing 0.97 N N



T61 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T61 6htg Open in New Window Bound ligand 4 1