Chemical Components in the PDB

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K4K : Summary

Code

K4K

One-letter code

X

Molecule name

(3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S})-3-oxidanyl-2-oxidanylidene-1-phenyl-~{N}-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide

Formula

C17 H18 N2 O3 S

Formal charge

0

Molecular weight

330.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[C]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CCC(C2=O)(C(=O)NCCc3cccs3)O
Canonical SMILES CACTVS 3.385 O[C@@]1(CCN(C1=O)c2ccccc2)C(=O)NCCc3sccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)N2CC[C@@](C2=O)(C(=O)NCCc3cccs3)O

IUPAC InChI

InChI=1S/C17H18N2O3S/c20-15(18-10-8-14-7-4-12-23-14)17(22)9-11-19(16(17)21)13-5-2-1-3-6-13/h1-7,12,22H,8-11H2,(H,18,20)/t17-/m0/s1

IUPAC InChI key

FZATYXICMFSLHR-KRWDZBQOSA-N
K4K

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-23

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned



K4K : Atoms of Molecule

Total Number of Atoms: 41
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 -1.95 0.299 0.378
2 C3 C C2 S N N 0 -1.106 1.549 0.259
3 C8 C C3 N Y N 0 4.862 -0.252 0.388
4 C10 C C4 N Y N 0 -4.225 -0.41 -0.08
5 C11 C C5 N Y N 0 6.932 -1.21 -0.655
6 C13 C C6 N Y N 0 5.858 0.618 0.214
7 C14 C C7 N Y N 0 7.001 0.089 -0.361
8 C16 C C8 N N N 0 3.517 0.074 0.985
9 C19 C C9 N Y N 0 -5.516 -0.032 -0.424
10 C20 C C10 N Y N 0 -6.527 -0.974 -0.444
11 C21 C C11 N Y N 0 -4.969 -2.669 0.221
12 C22 C C12 N Y N 0 -6.254 -2.29 -0.123
13 N2 N N1 N N N 0 -3.2 0.543 -0.052
14 C4 C C13 N N N 0 0.238 1.223 -0.339
15 C5 C C14 N N N 0 -3.352 1.935 -0.489
16 C6 C C15 N N N 0 -1.914 2.463 -0.692
17 S7 S S1 N Y N 0 5.355 -1.837 -0.194
18 O9 O O1 N N N 0 -1.555 -0.768 0.797
19 O12 O O2 N N N 0 0.41 1.323 -1.535
20 N15 N N2 N N N 0 1.249 0.82 0.456
21 C17 C C16 N N N 0 2.556 0.502 -0.125
22 C18 C C17 N Y N 0 -3.954 -1.733 0.243
23 O23 O O3 N N N 0 -0.95 2.171 1.536
24 H1 H H1 N N N 0 7.725 -1.789 -1.106
25 H2 H H2 N N N 0 5.779 1.656 0.5
26 H3 H H3 N N N 0 7.88 0.684 -0.557
27 H4 H H4 N N N 0 3.121 -0.807 1.49
28 H5 H H5 N N N 0 3.627 0.886 1.704
29 H6 H H6 N N N 0 -5.73 0.996 -0.675
30 H7 H H7 N N N 0 -7.531 -0.681 -0.712
31 H8 H H8 N N N 0 -4.759 -3.698 0.472
32 H9 H H9 N N N 0 -7.046 -3.024 -0.139
33 H10 H H10 N N N 0 -3.905 1.978 -1.428
34 H11 H H11 N N N 0 -3.864 2.517 0.276
35 H12 H H12 N N N 0 -1.835 3.507 -0.39
36 H13 H H13 N N N 0 -1.592 2.332 -1.725
37 H14 H H14 N N N 0 1.112 0.74 1.413
38 H15 H H15 N N N 0 2.953 1.383 -0.63
39 H16 H H16 N N N 0 2.447 -0.31 -0.844
40 H17 H H17 N N N 0 -2.951 -2.03 0.51
41 H18 H H18 N N N 0 -0.5 1.618 2.19



K4K : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 C8 C C sing 1.51 N N
2 C16 C17 C C sing 1.53 N N
3 C8 C13 C C doub 1.33 N Y
4 C8 S7 C S sing 1.76 N Y
5 C13 C14 C C sing 1.38 N Y
6 S7 C11 S C sing 1.76 N Y
7 O12 C4 O C doub 1.21 N N
8 C17 N15 C N sing 1.47 N N
9 C14 C11 C C doub 1.33 N Y
10 C4 N15 C N sing 1.35 N N
11 C4 C3 C C sing 1.51 N N
12 O9 C1 O C doub 1.21 N N
13 O23 C3 O C sing 1.43 N N
14 C3 C1 C C sing 1.51 N N
15 C3 C6 C C sing 1.55 N N
16 C1 N2 C N sing 1.34 N N
17 C6 C5 C C sing 1.55 N N
18 N2 C10 N C sing 1.4 N N
19 N2 C5 N C sing 1.47 N N
20 C19 C10 C C doub 1.39 N Y
21 C19 C20 C C sing 1.38 N Y
22 C10 C18 C C sing 1.39 N Y
23 C20 C22 C C doub 1.38 N Y
24 C18 C21 C C doub 1.38 N Y
25 C22 C21 C C sing 1.38 N Y
26 C11 H1 C H sing 1.08 N N
27 C13 H2 C H sing 1.08 N N
28 C14 H3 C H sing 1.08 N N
29 C16 H4 C H sing 1.09 N N
30 C16 H5 C H sing 1.09 N N
31 C19 H6 C H sing 1.08 N N
32 C20 H7 C H sing 1.08 N N
33 C21 H8 C H sing 1.08 N N
34 C22 H9 C H sing 1.08 N N
35 C5 H10 C H sing 1.09 N N
36 C5 H11 C H sing 1.09 N N
37 C6 H12 C H sing 1.09 N N
38 C6 H13 C H sing 1.09 N N
39 N15 H14 N H sing 0.97 N N
40 C17 H15 C H sing 1.09 N N
41 C17 H16 C H sing 1.09 N N
42 C18 H17 C H sing 1.08 N N
43 O23 H18 O H sing 0.97 N N



K4K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
K4K 6qeg Open in New Window Bound ligand 1 1