Chemical Components in the PDB

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UVN : Summary

Code

UVN

One-letter code

X

Molecule name

4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(3-oxidanylidenepiperazin-1-yl)sulfonylbenzaldehyde

Formula

C11 H12 N2 O4 S

Formal charge

0

Molecular weight

268.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=O)S(=O)(=O)N2CCNC(=O)C2
Canonical SMILES CACTVS 3.385 O=Cc1ccc(cc1)[S](=O)(=O)N2CCNC(=O)C2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=O)S(=O)(=O)N2CCNC(=O)C2

IUPAC InChI

InChI=1S/C11H12N2O4S/c14-8-9-1-3-10(4-2-9)18(16,17)13-6-5-12-11(15)7-13/h1-4,8H,5-7H2,(H,12,15)

IUPAC InChI key

AGWGMFBDKFNHRP-UHFFFAOYSA-N
UVN

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-23

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



UVN : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 4.568 0.953 0.462
2 C02 C C2 N Y N 0 3.252 0.325 0.263
3 C03 C C3 N Y N 0 2.628 -0.349 1.318
4 C04 C C4 N Y N 0 1.395 -0.935 1.124
5 C05 C C5 N Y N 0 0.775 -0.857 -0.111
6 C09 C C6 N N N 0 -2.472 -0.338 1.395
7 C10 C C7 N N N 0 -2.132 1.066 1.9
8 C12 C C8 N N N 0 -2.578 1.822 -0.41
9 C13 C C9 N N N 0 -2.482 0.439 -0.995
10 C16 C C10 N Y N 0 1.385 -0.191 -1.16
11 C17 C C11 N Y N 0 2.616 0.405 -0.98
12 N08 N N1 N N N 0 -1.947 -0.474 0.026
13 N11 N N2 N N N 0 -2.457 2.069 0.895
14 O07 O O1 N N N 0 -0.921 -1.856 -1.743
15 O14 O O2 N N N 0 -2.773 2.755 -1.16
16 O15 O O3 N N N 0 -0.911 -2.629 0.634
17 S06 S S1 N N N 0 -0.801 -1.609 -0.349
18 H1 H H1 N N N 0 5.057 0.89 1.423
19 H4 H H4 N N N 0 3.112 -0.411 2.282
20 H5 H H5 N N N 0 0.912 -1.456 1.937
21 H6 H H6 N N N 0 -2.01 -1.083 2.042
22 H7 H H7 N N N 0 -3.554 -0.475 1.39
23 H8 H H8 N N N 0 -2.701 1.269 2.806
24 H9 H H9 N N N 0 -1.067 1.117 2.126
25 H10 H H10 N N N 0 -3.473 0.104 -1.303
26 H11 H H11 N N N 0 -1.816 0.453 -1.858
27 H12 H H12 N N N 0 0.895 -0.136 -2.12
28 H13 H H13 N N N 0 3.089 0.928 -1.798
29 H14 H H14 N N N 0 -2.595 2.98 1.196
30 O1 O O4 N N Y 0 5.106 1.537 -0.455



UVN : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C02 C C sing 1.47 N N
2 C02 C17 C C doub 1.4 N Y
3 C02 C03 C C sing 1.4 N Y
4 C17 C16 C C sing 1.38 N Y
5 C03 C04 C C doub 1.38 N Y
6 C16 C05 C C doub 1.38 N Y
7 C04 C05 C C sing 1.38 N Y
8 C05 S06 C S sing 1.76 N N
9 O07 S06 O S doub 1.42 N N
10 S06 O15 S O doub 1.42 N N
11 S06 N08 S N sing 1.66 N N
12 C13 N08 C N sing 1.47 N N
13 C13 C12 C C sing 1.5 N N
14 N08 C09 N C sing 1.47 N N
15 C09 C10 C C sing 1.53 N N
16 C12 O14 C O doub 1.21 N N
17 C12 N11 C N sing 1.33 N N
18 C10 N11 C N sing 1.46 N N
19 C01 H1 C H sing 1.08 N N
20 C03 H4 C H sing 1.08 N N
21 C04 H5 C H sing 1.08 N N
22 C09 H6 C H sing 1.09 N N
23 C09 H7 C H sing 1.09 N N
24 C10 H8 C H sing 1.09 N N
25 C10 H9 C H sing 1.09 N N
26 C13 H10 C H sing 1.09 N N
27 C13 H11 C H sing 1.09 N N
28 C16 H12 C H sing 1.08 N N
29 C17 H13 C H sing 1.08 N N
30 N11 H14 N H sing 0.97 N N
31 C01 O1 C O doub 1.21 N N



UVN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UVN 7ny4 Open in New Window Bound ligand 1 1