Chemical Components in the PDB

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K5K : Summary

Code

K5K

One-letter code

X

Molecule name

2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid

Formula

C21 H20 Cl2 N2 O6 S

Formal charge

0

Molecular weight

499.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc(n2C)C(=O)NC(CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl
Canonical SMILES CACTVS 3.385 Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[C@H](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c(cc(n2C)C(=O)N[C@H](CO)c3ccc(cc3)S(=O)(=O)CC(=O)O)c(c1Cl)Cl

IUPAC InChI

InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1

IUPAC InChI key

CJEJFFCPVBZSIE-OAHLLOKOSA-N
K5K

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-26

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned



K5K : Atoms of Molecule

Total Number of Atoms: 52
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 4.532 -1.416 0.402
2 C5 C C2 N Y N 0 3.914 -0.213 0.031
3 C6 C C3 N Y N 0 4.635 0.742 -0.712
4 C8 C C4 N Y N 0 2.574 1.543 -0.347
5 C10 C C5 N N N 0 1.408 2.438 -0.363
6 N12 N N1 N N N 0 0.23 2.021 0.143
7 C15 C C6 N N N 0 4.142 3.028 -1.668
8 C17 C C7 N N N 0 -0.984 3.87 1.185
9 C20 C C8 N Y N 0 -4.4 1.501 -0.702
10 C21 C C9 N Y N 0 -4.463 0.431 0.17
11 C22 C C10 N Y N 0 -3.391 0.149 0.995
12 C1 C C11 N Y N 0 5.838 -1.652 0.036
13 C14 C C12 N N N 0 7.973 -0.986 -1.093
14 C16 C C13 S N N 0 -0.958 2.869 0.028
15 C18 C C14 N Y N 0 -2.195 2.01 0.08
16 C19 C C15 N Y N 0 -3.266 2.29 -0.749
17 C2 C C16 N Y N 0 6.544 -0.71 -0.702
18 C23 C C17 N Y N 0 -2.256 0.937 0.948
19 C27 C C18 N N N 0 -5.605 -1.879 -0.993
20 C29 C C19 N N N 0 -6.787 -2.813 -1.034
21 C3 C C20 N Y N 0 5.954 0.479 -1.07
22 C9 C C21 N Y N 0 2.62 0.32 0.244
23 N7 N N2 N Y N 0 3.796 1.809 -0.933
24 O11 O O1 N N N 0 1.506 3.557 -0.831
25 O25 O O2 N N N 0 -1.139 3.168 2.42
26 O26 O O3 N N N 0 -5.908 -1.112 1.545
27 O28 O O4 N N N 0 -6.952 0.287 -0.208
28 O30 O O5 N N N 0 -6.784 -3.862 -1.872
29 O31 O O6 N N N 0 -7.737 -2.618 -0.313
30 S24 S S1 N N N 0 -5.909 -0.574 0.23
31 CL1 CL CL1 N N N 0 3.657 -2.598 1.324
32 CL2 CL CL2 N N N 0 6.608 -3.137 0.501
33 H1 H H1 N N N 0 0.17 1.158 0.583
34 H2 H H2 N N N 0 4.614 3.739 -0.991
35 H3 H H3 N N N 0 4.833 2.782 -2.475
36 H4 H H4 N N N 0 3.238 3.47 -2.086
37 H5 H H5 N N N 0 -0.049 4.431 1.201
38 H6 H H6 N N N 0 -1.819 4.559 1.052
39 H7 H H7 N N N 0 -5.237 1.72 -1.35
40 H8 H H8 N N N 0 -3.439 -0.688 1.677
41 H9 H H9 N N N 0 7.994 -1.492 -2.058
42 H10 H H10 N N N 0 8.519 -0.045 -1.164
43 H11 H H11 N N N 0 8.439 -1.62 -0.339
44 H12 H H12 N N N 0 -0.93 3.409 -0.918
45 H13 H H13 N N N 0 -3.215 3.123 -1.434
46 H14 H H14 N N N 0 -1.418 0.716 1.593
47 H15 H H15 N N N 0 -4.711 -2.436 -0.714
48 H16 H H16 N N N 0 -5.462 -1.43 -1.975
49 H17 H H17 N N N 0 6.514 1.206 -1.64
50 H18 H H18 N N N 0 1.815 -0.158 0.782
51 H19 H H19 N N N 0 -1.163 3.741 3.198
52 H20 H H20 N N N 0 -7.564 -4.433 -1.863



K5K : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O28 S24 O S doub 1.42 N N
2 S24 C27 S C sing 1.81 N N
3 S24 O26 S O doub 1.42 N N
4 S24 C21 S C sing 1.76 N N
5 C27 C29 C C sing 1.51 N N
6 C22 C21 C C doub 1.38 N Y
7 C22 C23 C C sing 1.38 N Y
8 C21 C20 C C sing 1.38 N Y
9 C23 C18 C C doub 1.38 N Y
10 O31 C29 O C doub 1.21 N N
11 C29 O30 C O sing 1.34 N N
12 O11 C10 O C doub 1.22 N N
13 C20 C19 C C doub 1.38 N Y
14 C18 C19 C C sing 1.38 N Y
15 C18 C16 C C sing 1.51 N N
16 C15 N7 C N sing 1.46 N N
17 C10 N12 C N sing 1.35 N N
18 C10 C8 C C sing 1.47 N N
19 C16 N12 C N sing 1.46 N N
20 C16 C17 C C sing 1.53 N N
21 N7 C8 N C sing 1.38 N Y
22 N7 C6 N C sing 1.38 N Y
23 C8 C9 C C doub 1.36 N Y
24 C17 O25 C O sing 1.43 N N
25 C6 C3 C C doub 1.39 N Y
26 C6 C5 C C sing 1.41 N Y
27 C3 C2 C C sing 1.38 N Y
28 C9 C5 C C sing 1.42 N Y
29 C5 C4 C C doub 1.4 N Y
30 C2 C14 C C sing 1.51 N N
31 C2 C1 C C doub 1.39 N Y
32 C4 C1 C C sing 1.38 N Y
33 C4 CL1 C CL sing 1.74 N N
34 C1 CL2 C CL sing 1.74 N N
35 N12 H1 N H sing 0.97 N N
36 C15 H2 C H sing 1.09 N N
37 C15 H3 C H sing 1.09 N N
38 C15 H4 C H sing 1.09 N N
39 C17 H5 C H sing 1.09 N N
40 C17 H6 C H sing 1.09 N N
41 C20 H7 C H sing 1.08 N N
42 C22 H8 C H sing 1.08 N N
43 C14 H9 C H sing 1.09 N N
44 C14 H10 C H sing 1.09 N N
45 C14 H11 C H sing 1.09 N N
46 C16 H12 C H sing 1.09 N N
47 C19 H13 C H sing 1.08 N N
48 C23 H14 C H sing 1.08 N N
49 C27 H15 C H sing 1.09 N N
50 C27 H16 C H sing 1.09 N N
51 C3 H17 C H sing 1.08 N N
52 C9 H18 C H sing 1.08 N N
53 O25 H19 O H sing 0.97 N N
54 O30 H20 O H sing 0.97 N N



K5K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
K5K 6rj6 Open in New Window Bound ligand 2 1