Chemical Components in the PDB

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FQV : Summary

Code

FQV

One-letter code

X

Molecule name

4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 4-but-2-ynylselanylbenzenesulfonamide

Formula

C10 H11 N O2 S Se

Formal charge

0

Molecular weight

288.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)#CC[Se]c1ccc(cc1)S(N)(=O)=O
SMILES CACTVS 3.385 CC#CC[Se]c1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC#CC[Se]c1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CC#CC[Se]c1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC#CC[Se]c1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C10H11NO2SSe/c1-2-3-8-15-10-6-4-9(5-7-10)14(11,12)13/h4-7H,8H2,1H3,(H2,11,12,13)

IUPAC InChI key

SYXVSYLKIVCGJW-UHFFFAOYSA-N
FQV

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-16

Last modified at

2018-06-08

Status

Released

Obsoleted

Not Assigned



FQV : 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 C2 C C1 N N N 0 -5.534 0.981 -0.004
2 C3 C C2 N N N 0 -4.36 1.001 -0.005
3 C8 C C3 N Y N 0 1.777 -0.164 -1.196
4 C14 C C4 N Y N 0 1.776 -0.14 1.198
5 C7 C C5 N Y N 0 0.413 -0.386 -1.195
6 C15 C C6 N Y N 0 0.412 -0.368 1.199
7 C9 C C7 N Y N 0 2.459 -0.044 0.0
8 C6 C C8 N Y N 0 -0.27 -0.488 0.003
9 C1 C C9 N N N 0 -7.005 0.955 -0.004
10 C4 C C10 N N N 0 -2.888 1.026 -0.005
11 N12 N N1 N N N 0 4.437 1.87 -0.018
12 O11 O O1 N N N 0 4.68 -0.232 1.253
13 O13 O O2 N N N 0 4.682 -0.257 -1.246
14 S10 S S1 N N N 0 4.2 0.231 -0.002
15 SE5 SE SE1 N N N 0 -2.203 -0.81 0.005
16 H1 H H1 N N N 0 2.311 -0.089 -2.132
17 H2 H H2 N N N 0 2.309 -0.047 2.133
18 H3 H H3 N N N 0 -0.12 -0.48 -2.13
19 H4 H H4 N N N 0 -0.122 -0.443 2.135
20 H5 H H5 N N N 0 -7.36 0.44 0.889
21 H6 H H6 N N N 0 -7.387 1.976 -0.009
22 H7 H H7 N N N 0 -7.36 0.431 -0.891
23 H8 H H8 N N N 0 -2.534 1.542 -0.898
24 H9 H H9 N N N 0 -2.534 1.551 0.882
25 H10 H H10 N N N 0 5.226 2.25 0.399
26 H11 H H11 N N N 0 3.787 2.45 -0.444



FQV : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 SE5 C4 SE C sing 1.96 N N
2 SE5 C6 SE C sing 1.96 N N
3 C4 C3 C C sing 1.47 N N
4 C6 C15 C C doub 1.38 N Y
5 C6 C7 C C sing 1.38 N Y
6 C3 C2 C C trip 1.17 N N
7 C15 C14 C C sing 1.38 N Y
8 C7 C8 C C doub 1.38 N Y
9 C2 C1 C C sing 1.47 N N
10 C14 C9 C C doub 1.38 N Y
11 C8 C9 C C sing 1.38 N Y
12 C9 S10 C S sing 1.76 N N
13 N12 S10 N S sing 1.66 N N
14 O13 S10 O S doub 1.42 N N
15 S10 O11 S O doub 1.42 N N
16 C8 H1 C H sing 1.08 N N
17 C14 H2 C H sing 1.08 N N
18 C7 H3 C H sing 1.08 N N
19 C15 H4 C H sing 1.08 N N
20 C1 H5 C H sing 1.09 N N
21 C1 H6 C H sing 1.09 N N
22 C1 H7 C H sing 1.09 N N
23 C4 H8 C H sing 1.09 N N
24 C4 H9 C H sing 1.09 N N
25 N12 H10 N H sing 0.97 N N
26 N12 H11 N H sing 0.97 N N



FQV : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FQV 6d1l Open in New Window Bound ligand 2 1