Chemical Components in the PDB

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3F1 : Summary

Code

3F1

One-letter code

X

Molecule name

N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide

Formula

C21 H21 N O3 S2

Formal charge

0

Molecular weight

399.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)S(=O)(=O)N=S(C)c2ccc(cc2)OCc3ccccc3
Canonical SMILES CACTVS 3.352 Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3ccccc3

IUPAC InChI

InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1

IUPAC InChI key

IMUPOWQOXOCVBN-AREMUKBSSA-N
3F1

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



3F1 : Atoms of Molecule

Total Number of Atoms: 48
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 5.871 4.526 0.576
2 C2 C C2 N Y N 0 5.26 3.177 0.296
3 C3 C C3 N Y N 0 5.832 2.036 0.828
4 C4 C C4 N Y N 0 5.272 0.798 0.572
5 O5 O O5 N N N 0 2.688 -0.74 -1.75
6 C6 C C6 N N N 0 1.852 -3.112 -1.008
7 C7 C C7 N Y N 0 4.126 3.08 -0.487
8 C8 C C8 N Y N 0 3.566 1.843 -0.744
9 C9 C C9 N Y N 0 4.14 0.701 -0.216
10 S10 S S10 N N N 0 3.427 -0.876 -0.543
11 N11 N N11 N N N 0 2.32 -1.171 0.652
12 S12 S S12 R N N 0 1.541 -2.445 0.651
13 C13 C C13 N Y N 0 -0.128 -1.889 0.547
14 C14 C C14 N Y N 0 -1.163 -2.748 0.868
15 C15 C C15 N Y N 0 -2.472 -2.314 0.788
16 O16 O O16 N N N 0 4.466 -1.83 -0.372
17 C17 C C17 N Y N 0 -0.4 -0.592 0.151
18 C18 C C18 N Y N 0 -1.707 -0.154 0.07
19 C19 C C19 N Y N 0 -2.748 -1.015 0.386
20 O20 O O20 N N N 0 -4.035 -0.586 0.306
21 C21 C C21 N N N 0 -4.244 0.763 -0.115
22 C22 C C22 N Y N 0 -5.722 1.057 -0.144
23 C23 C C23 N Y N 0 -6.349 1.556 0.983
24 C24 C C24 N Y N 0 -7.704 1.826 0.957
25 C25 C C25 N Y N 0 -6.449 0.834 -1.298
26 C26 C C26 N Y N 0 -7.805 1.104 -1.323
27 C27 C C27 N Y N 0 -8.433 1.597 -0.195
28 H1 H H1 N N N 0 6.608 4.757 -0.192
29 H1A H H1A N N N 0 5.09 5.286 0.571
30 H1B H H1B N N N 0 6.356 4.51 1.552
31 H3 H H3 N N N 0 6.716 2.111 1.444
32 H4 H H4 N N N 0 5.719 -0.093 0.987
33 H6 H H6 N N N 0 2.922 -3.275 -1.138
34 H6A H H6A N N N 0 1.323 -4.058 -1.124
35 H6B H H6B N N N 0 1.498 -2.403 -1.756
36 H7 H H7 N N N 0 3.676 3.972 -0.899
37 H8 H H8 N N N 0 2.679 1.768 -1.356
38 H14 H H14 N N N 0 -0.948 -3.759 1.181
39 H15 H H15 N N N 0 -3.28 -2.986 1.038
40 H17 H H17 N N N 0 0.41 0.078 -0.095
41 H18 H H18 N N N 0 -1.919 0.859 -0.239
42 H21 H H21 N N N 0 -3.752 1.442 0.581
43 H21A H H21A N N N 0 -3.827 0.901 -1.113
44 H23 H H23 N N N 0 -5.78 1.735 1.883
45 H24 H H24 N N N 0 -8.194 2.215 1.838
46 H25 H H25 N N N 0 -5.958 0.449 -2.179
47 H26 H H26 N N N 0 -8.373 0.929 -2.225
48 H27 H H27 N N N 0 -9.492 1.808 -0.215



3F1 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C2 C3 C C doub 1.38 N Y
3 C2 C7 C C sing 1.38 N Y
4 C3 C4 C C sing 1.38 N Y
5 C4 C9 C C doub 1.38 N Y
6 O5 S10 O S doub 1.42 N N
7 C6 S12 C S sing 1.81 N N
8 C7 C8 C C doub 1.38 N Y
9 C8 C9 C C sing 1.38 N Y
10 C9 S10 C S sing 1.76 N N
11 S10 N11 S N sing 1.66 N N
12 S10 O16 S O doub 1.42 N N
13 N11 S12 N S doub 1.49 N N
14 S12 C13 S C sing 1.76 N N
15 C13 C14 C C doub 1.38 N Y
16 C13 C17 C C sing 1.38 N Y
17 C14 C15 C C sing 1.38 N Y
18 C15 C19 C C doub 1.39 N Y
19 C17 C18 C C doub 1.38 N Y
20 C18 C19 C C sing 1.39 N Y
21 C19 O20 C O sing 1.36 N N
22 O20 C21 O C sing 1.43 N N
23 C21 C22 C C sing 1.51 N N
24 C22 C23 C C doub 1.38 N Y
25 C22 C25 C C sing 1.38 N Y
26 C23 C24 C C sing 1.38 N Y
27 C24 C27 C C doub 1.38 N Y
28 C25 C26 C C doub 1.38 N Y
29 C26 C27 C C sing 1.38 N Y
30 C1 H1 C H sing 1.09 N N
31 C1 H1A C H sing 1.09 N N
32 C1 H1B C H sing 1.09 N N
33 C3 H3 C H sing 1.08 N N
34 C4 H4 C H sing 1.08 N N
35 C6 H6 C H sing 1.09 N N
36 C6 H6A C H sing 1.09 N N
37 C6 H6B C H sing 1.09 N N
38 C7 H7 C H sing 1.08 N N
39 C8 H8 C H sing 1.08 N N
40 C14 H14 C H sing 1.08 N N
41 C15 H15 C H sing 1.08 N N
42 C17 H17 C H sing 1.08 N N
43 C18 H18 C H sing 1.08 N N
44 C21 H21 C H sing 1.09 N N
45 C21 H21A C H sing 1.09 N N
46 C23 H23 C H sing 1.08 N N
47 C24 H24 C H sing 1.08 N N
48 C25 H25 C H sing 1.08 N N
49 C26 H26 C H sing 1.08 N N
50 C27 H27 C H sing 1.08 N N



3F1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3F1 3acl Open in New Window Bound ligand 1 1