Chemical Components in the PDB

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JPB : Summary

Code

JPB

One-letter code

X

Molecule name

~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-2,4,6-tris(chloranyl)benzamide

Formula

C11 H7 Cl3 N2 O3

Formal charge

0

Molecular weight

321.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(Cl)c(C(=O)N[CH]2CC(=O)NC2=O)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)C(=O)NC2CC(=O)NC2=O)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1cc(Cl)c(C(=O)N[C@H]2CC(=O)NC2=O)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)C(=O)N[C@H]2CC(=O)NC2=O)Cl)Cl

IUPAC InChI

InChI=1S/C11H7Cl3N2O3/c12-4-1-5(13)9(6(14)2-4)11(19)15-7-3-8(17)16-10(7)18/h1-2,7H,3H2,(H,15,19)(H,16,17,18)/t7-/m0/s1

IUPAC InChI key

LBWIBZYKUVIBKH-ZETCQYMHSA-N
JPB

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

2019-03-14

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned



JPB : 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 C4 C C1 S N N 0 -2.754 0.572 0.366
2 C5 C C2 N N N 0 -0.383 0.25 0.829
3 C6 C C3 N Y N 0 1.016 0.106 0.382
4 C11 C C4 N Y N 0 1.535 -1.16 0.094
5 C7 C C5 N Y N 0 1.828 1.235 0.241
6 C8 C C6 N Y N 0 3.136 1.093 -0.178
7 C9 C C7 N Y N 0 3.644 -0.165 -0.457
8 C10 C C8 N Y N 0 2.844 -1.287 -0.323
9 N1 N N1 N N N 0 -4.473 -0.778 -0.431
10 N2 N N2 N N N 0 -1.365 0.429 -0.077
11 C3 C C9 N N N 0 -3.578 1.356 -0.676
12 O1 O O1 N N N 0 -3.108 -1.705 1.124
13 C1 C C10 N N N 0 -3.44 -0.775 0.421
14 C2 C C11 N N N 0 -4.643 0.369 -1.1
15 O2 O O2 N N N 0 -5.513 0.583 -1.918
16 O3 O O3 N N N 0 -0.651 0.208 2.014
17 CL1 CL CL1 N N N 0 1.193 2.813 0.589
18 CL2 CL CL2 N N N 0 5.289 -0.334 -0.984
19 CL3 CL CL3 N N N 0 0.534 -2.568 0.261
20 H1 H H1 N N N 0 -2.796 1.064 1.338
21 H2 H H2 N N N 0 3.764 1.964 -0.288
22 H3 H H3 N N N 0 3.247 -2.265 -0.543
23 H4 H H4 N N N 0 -5.051 -1.548 -0.553
24 H5 H H5 N N N 0 -1.151 0.463 -1.023
25 H6 H H6 N N N 0 -4.03 2.237 -0.222
26 H7 H H7 N N N 0 -2.954 1.639 -1.524



JPB : 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 CL1 C7 CL C sing 1.74 N N
2 C8 C7 C C doub 1.38 N Y
3 C8 C9 C C sing 1.39 N Y
4 CL2 C9 CL C sing 1.74 N N
5 C7 C6 C C sing 1.4 N Y
6 C9 C10 C C doub 1.38 N Y
7 O1 C1 O C doub 1.21 N N
8 N1 C1 N C sing 1.34 N N
9 N1 C2 N C sing 1.34 N N
10 C1 C4 C C sing 1.51 N N
11 C6 C5 C C sing 1.48 N N
12 C6 C11 C C doub 1.4 N Y
13 O2 C2 O C doub 1.21 N N
14 C2 C3 C C sing 1.51 N N
15 N2 C5 N C sing 1.35 N N
16 N2 C4 N C sing 1.46 N N
17 C10 C11 C C sing 1.38 N Y
18 C5 O3 C O doub 1.22 N N
19 C4 C3 C C sing 1.54 N N
20 C11 CL3 C CL sing 1.74 N N
21 C4 H1 C H sing 1.09 N N
22 C8 H2 C H sing 1.08 N N
23 C10 H3 C H sing 1.08 N N
24 N1 H4 N H sing 0.97 N N
25 N2 H5 N H sing 0.97 N N
26 C3 H6 C H sing 1.09 N N
27 C3 H7 C H sing 1.09 N N



JPB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JPB 6r1k Open in New Window Bound ligand 4 1