Chemical Components in the PDB

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ZLK : Summary

Code

ZLK

One-letter code

X

Molecule name

zafirlukast

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 cyclopentyl ~{N}-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-indol-5-yl]carbamate

Formula

C31 H33 N3 O6 S

Formal charge

0

Molecular weight

575.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)C(=O)N[S](=O)(=O)c5ccccc5C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C

IUPAC InChI

InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

IUPAC InChI key

YEEZWCHGZNKEEK-UHFFFAOYSA-N
ZLK

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-12

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned



ZLK : Atoms of Molecule

Total Number of Atoms: 74
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N Y N 0 3.446 2.205 -0.045
2 C01 C C2 N N N 0 -1.685 4.851 -1.43
3 C03 C C3 N Y N 0 -0.705 2.702 -1.16
4 C04 C C4 N Y N 0 0.339 1.799 -1.307
5 C05 C C5 N N N 0 1.62 2.234 -1.971
6 C06 C C6 N Y N 0 2.518 2.886 -0.951
7 C12 C C10 N Y N 0 3.786 0.867 0.167
8 C07 C C7 N Y N 0 2.618 4.201 -0.701
9 C09 C C8 N N N 0 3.901 5.732 0.825
10 C10 C C9 N Y N 0 4.055 3.215 0.72
11 C13 C C11 N Y N 0 4.728 0.547 1.126
12 C15 C C12 N N N 0 5.069 -1.667 0.318
13 C18 C C13 N N N 0 5.279 -3.857 -0.609
14 C19 C C14 N N N 0 6.229 -5.045 -0.379
15 C20 C C15 N N N 0 5.361 -6.32 -0.434
16 C21 C C16 N N N 0 4.125 -5.902 -1.269
17 C22 C C17 N N N 0 3.867 -4.451 -0.795
18 C23 C C18 N Y N 0 5.334 1.552 1.878
19 C24 C C19 N Y N 0 4.995 2.872 1.686
20 C25 C C20 N Y N 0 0.207 0.502 -0.846
21 C26 C C21 N Y N 0 -0.962 0.096 -0.237
22 C27 C C22 N Y N 0 -2.018 0.997 -0.085
23 C28 C C23 N Y N 0 -1.882 2.307 -0.545
24 C29 C C24 N N N 0 -3.273 0.567 0.567
25 C35 C C25 N Y N 0 -6.021 -1.171 0.323
26 C36 C C26 N Y N 0 -7.122 -0.339 0.41
27 C37 C C27 N Y N 0 -8.041 -0.299 -0.622
28 C38 C C28 N Y N 0 -7.86 -1.092 -1.74
29 C39 C C29 N Y N 0 -6.759 -1.924 -1.827
30 C40 C C30 N Y N 0 -5.84 -1.963 -0.795
31 C41 C C31 N N N 0 -4.64 -2.87 -0.89
32 N08 N N1 N Y N 0 3.534 4.418 0.292
33 N14 N N2 N N N 0 5.074 -0.794 1.344
34 N31 N N3 N N N 0 -3.4 -0.698 1.015
35 O02 O O1 N N N 0 -0.571 3.976 -1.615
36 O16 O O2 N N N 0 4.857 -1.275 -0.813
37 O17 O O3 N N N 0 5.299 -2.974 0.544
38 O30 O O4 N N N 0 -4.19 1.353 0.698
39 O33 O O5 N N N 0 -5.255 -0.232 2.575
40 O34 O O6 N N N 0 -4.671 -2.586 1.97
41 S32 S S1 N N N 0 -4.846 -1.216 1.635
42 H1 H H1 N N N 0 -1.446 5.834 -1.837
43 H2 H H2 N N N 0 -2.555 4.446 -1.947
44 H3 H H3 N N N 0 -1.903 4.942 -0.366
45 H4 H H4 N N N 0 2.123 1.365 -2.395
46 H5 H H5 N N N 0 1.394 2.946 -2.765
47 H6 H H6 N N N 0 2.061 4.973 -1.211
48 H7 H H7 N N N 0 3.248 5.98 1.662
49 H8 H H8 N N N 0 4.936 5.709 1.167
50 H9 H H9 N N N 0 3.793 6.485 0.044
51 H10 H H10 N N N 0 3.317 0.088 -0.415
52 H11 H H11 N N N 0 5.575 -3.309 -1.503
53 H12 H H12 N N N 0 6.986 -5.075 -1.163
54 H13 H H13 N N N 0 6.705 -4.96 0.597
55 H14 H H14 N N N 0 5.901 -7.127 -0.929
56 H15 H H15 N N N 0 5.061 -6.62 0.57
57 H16 H H16 N N N 0 4.353 -5.926 -2.335
58 H17 H H17 N N N 0 3.273 -6.543 -1.043
59 H18 H H18 N N N 0 3.325 -4.449 0.151
60 H19 H H19 N N N 0 3.316 -3.894 -1.553
61 H20 H H20 N N N 0 6.069 1.291 2.626
62 H21 H H21 N N N 0 5.468 3.642 2.277
63 H22 H H22 N N N 0 1.023 -0.196 -0.963
64 H23 H H23 N N N 0 -1.062 -0.918 0.121
65 H24 H H24 N N N 0 -2.695 3.009 -0.43
66 H25 H H25 N N N 0 -7.263 0.28 1.283
67 H26 H H26 N N N 0 -8.901 0.35 -0.554
68 H27 H H27 N N N 0 -8.578 -1.061 -2.546
69 H28 H H28 N N N 0 -6.618 -2.543 -2.7
70 H29 H H29 N N N 0 -3.787 -2.306 -1.268
71 H30 H H30 N N N 0 -4.404 -3.265 0.098
72 H33 H H33 N N N 0 -2.644 -1.305 0.975
73 H31 H H31 N N N 0 -4.86 -3.694 -1.568
74 H32 H H32 N N N 0 5.317 -1.094 2.235



ZLK : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O33 S32 O S doub 1.42 N N
2 C41 C40 C C sing 1.51 N N
3 C40 C39 C C doub 1.38 N Y
4 C40 C35 C C sing 1.38 N Y
5 C39 C38 C C sing 1.38 N Y
6 S32 C35 S C sing 1.76 N N
7 S32 N31 S N sing 1.66 N N
8 S32 O34 S O doub 1.42 N N
9 C35 C36 C C doub 1.38 N Y
10 C38 C37 C C doub 1.38 N Y
11 N31 C29 N C sing 1.35 N N
12 C36 C37 C C sing 1.38 N Y
13 C26 C25 C C doub 1.38 N Y
14 C26 C27 C C sing 1.4 N Y
15 C29 C27 C C sing 1.48 N N
16 C29 O30 C O doub 1.21 N N
17 C25 C04 C C sing 1.38 N Y
18 C27 C28 C C doub 1.4 N Y
19 C09 N08 C N sing 1.46 N N
20 C07 N08 C N sing 1.37 N Y
21 C07 C06 C C doub 1.34 N Y
22 C04 C05 C C sing 1.51 N N
23 C04 C03 C C doub 1.39 N Y
24 N08 C10 N C sing 1.38 N Y
25 C28 C03 C C sing 1.39 N Y
26 C05 C06 C C sing 1.51 N N
27 C06 C11 C C sing 1.46 N Y
28 C03 O02 C O sing 1.36 N N
29 C10 C11 C C doub 1.41 N Y
30 C10 C24 C C sing 1.39 N Y
31 C11 C12 C C sing 1.4 N Y
32 O02 C01 O C sing 1.43 N N
33 C24 C23 C C doub 1.38 N Y
34 C12 C13 C C doub 1.38 N Y
35 C23 C13 C C sing 1.39 N Y
36 C13 N14 C N sing 1.4 N N
37 O16 C15 O C doub 1.22 N N
38 N14 C15 N C sing 1.35 N N
39 C15 O17 C O sing 1.35 N N
40 O17 C18 O C sing 1.45 N N
41 C18 C19 C C sing 1.54 N N
42 C18 C22 C C sing 1.54 N N
43 C19 C20 C C sing 1.54 N N
44 C22 C21 C C sing 1.55 N N
45 C20 C21 C C sing 1.55 N N
46 C01 H1 C H sing 1.09 N N
47 C01 H2 C H sing 1.09 N N
48 C01 H3 C H sing 1.09 N N
49 C05 H4 C H sing 1.09 N N
50 C05 H5 C H sing 1.09 N N
51 C07 H6 C H sing 1.08 N N
52 C09 H7 C H sing 1.09 N N
53 C09 H8 C H sing 1.09 N N
54 C09 H9 C H sing 1.09 N N
55 C12 H10 C H sing 1.08 N N
56 C18 H11 C H sing 1.09 N N
57 C19 H12 C H sing 1.09 N N
58 C19 H13 C H sing 1.09 N N
59 C20 H14 C H sing 1.09 N N
60 C20 H15 C H sing 1.09 N N
61 C21 H16 C H sing 1.09 N N
62 C21 H17 C H sing 1.09 N N
63 C22 H18 C H sing 1.09 N N
64 C22 H19 C H sing 1.09 N N
65 C23 H20 C H sing 1.08 N N
66 C24 H21 C H sing 1.08 N N
67 C25 H22 C H sing 1.08 N N
68 C26 H23 C H sing 1.08 N N
69 C28 H24 C H sing 1.08 N N
70 C36 H25 C H sing 1.08 N N
71 C37 H26 C H sing 1.08 N N
72 C38 H27 C H sing 1.08 N N
73 C39 H28 C H sing 1.08 N N
74 C41 H29 C H sing 1.09 N N
75 C41 H30 C H sing 1.09 N N
76 C41 H31 C H sing 1.09 N N
77 N14 H32 N H sing 0.97 N N
78 N31 H33 N H sing 0.97 N N



ZLK : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
ZLK 6rz5 Open in New Window Bound ligand 3 1
ZLK 7ypz Open in New Window Bound ligand 1 1