Chemical Components in the PDB

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5X3 : Summary

Code

5X3

One-letter code

X

Molecule name

5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid

Formula

C30 H28 Cl2 N4 O7 S

Formal charge

0

Molecular weight

659.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)Cl
Canonical SMILES CACTVS 3.385 Cc1[nH]nc(C)c1c2c(Cl)ccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c([nH]c23)C(=O)N[S](=O)(=O)c5oc(cc5)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3[nH]c2C(=O)NS(=O)(=O)c4ccc(o4)C(=O)O)c5c([nH]nc5C)C)Cl

IUPAC InChI

InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)

IUPAC InChI key

KTNNYAXNCQVPIU-UHFFFAOYSA-N
5X3

wwPDB Information

Atom count

72 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-17

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned



5X3 : Atoms of Molecule

Total Number of Atoms: 72
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 1.235 -1.574 1.041
2 N12 N N1 N Y N 0 3.229 -0.147 0.398
3 C13 C C2 N Y N 0 3.507 1.192 0.274
4 C15 C C3 N Y N 0 2.338 3.301 0.576
5 C17 C C4 N Y N 0 4.624 3.291 -0.13
6 C20 C C5 N Y N 0 5.898 1.176 -0.464
7 C21 C C6 N Y N 0 6.9 0.816 0.39
8 C22 C C7 N N N 0 6.943 1.078 1.873
9 C26 C C8 N N N 0 5.449 0.921 -3.009
10 C28 C C9 N N N 0 -0.063 1.223 1.366
11 O01 O O1 N N N 0 -4.05 -4.15 -2.317
12 C02 C C10 N N N 0 -3.522 -3.846 -1.264
13 C03 C C11 N Y N 0 -2.11 -4.162 -1.035
14 C04 C C12 N Y N 0 -1.273 -4.786 -1.916
15 C05 C C13 N Y N 0 -0.023 -4.881 -1.287
16 C06 C C14 N Y N 0 -0.149 -4.318 -0.064
17 S07 S S1 N N N 0 1.133 -4.176 1.137
18 O08 O O2 N N N 0 2.077 -5.195 0.838
19 N09 N N2 N N N 0 1.9 -2.734 0.867
20 C11 C C15 N Y N 0 1.916 -0.294 0.802
21 C14 C C16 N Y N 0 2.339 1.899 0.615
22 C16 C C17 N Y N 0 3.465 3.976 0.208
23 CL2 CL CL1 N N N 0 6.044 4.175 -0.593
24 C19 C C18 N Y N 0 4.656 1.903 -0.101
25 N23 N N3 N Y N 0 7.845 0.181 -0.335
26 N24 N N4 N Y N 0 7.422 0.146 -1.669
27 C25 C C19 N Y N 0 6.26 0.738 -1.753
28 C27 C C20 N Y N 0 1.354 0.936 0.943
29 C29 C C21 N N N 0 -0.963 1.28 0.13
30 C30 C C22 N N N 0 -2.402 1.571 0.56
31 O31 O O3 N N N 0 -3.243 1.625 -0.594
32 C32 C C23 N Y N 0 -4.562 1.876 -0.386
33 C33 C C24 N Y N 0 -5.435 1.942 -1.462
34 C34 C C25 N Y N 0 -6.776 2.198 -1.248
35 C35 C C26 N N N 0 -7.725 2.269 -2.416
36 C36 C C27 N Y N 0 -5.038 2.062 0.904
37 C37 C C28 N Y N 0 -6.38 2.317 1.114
38 C38 C C29 N N N 0 -6.898 2.519 2.515
39 C39 C C30 N Y N 0 -7.248 2.388 0.039
40 CL CL CL2 N N N 0 -8.933 2.709 0.305
41 O41 O O4 N N N 0 0.07 -1.588 1.391
42 O42 O O5 N N N 0 0.489 -4.059 2.398
43 O43 O O6 N Y N 0 -1.406 -3.882 0.082
44 O44 O O7 N N N 0 -4.237 -3.219 -0.308
45 H1 H H1 N N N 0 3.851 -0.871 0.226
46 H2 H H2 N N N 0 1.443 3.847 0.835
47 H3 H H3 N N N 0 6.484 0.244 2.403
48 H4 H H4 N N N 0 7.98 1.186 2.193
49 H5 H H5 N N N 0 6.397 1.995 2.096
50 H6 H H6 N N N 0 5.723 1.862 -3.485
51 H7 H H7 N N N 0 5.648 0.096 -3.694
52 H8 H H8 N N N 0 4.388 0.936 -2.758
53 H9 H H9 N N N 0 -0.41 0.433 2.032
54 H10 H H10 N N N 0 -0.1 2.18 1.887
55 H11 H H11 N N N 0 -1.525 -5.138 -2.906
56 H12 H H12 N N N 0 0.872 -5.321 -1.701
57 H13 H H13 N N N 0 2.827 -2.723 0.585
58 H14 H H14 N N N 0 3.456 5.056 0.18
59 H15 H H15 N N N 0 8.674 -0.186 0.009
60 H16 H H16 N N N 0 -0.616 2.07 -0.536
61 H17 H H17 N N N 0 -0.926 0.323 -0.391
62 H18 H H18 N N N 0 -2.749 0.781 1.226
63 H19 H H19 N N N 0 -2.439 2.528 1.081
64 H20 H H20 N N N 0 -5.067 1.793 -2.466
65 H21 H H21 N N N 0 -8.132 1.278 -2.614
66 H22 H H22 N N N 0 -8.538 2.956 -2.183
67 H23 H H23 N N N 0 -7.19 2.625 -3.297
68 H24 H H24 N N N 0 -4.361 2.006 1.743
69 H25 H H25 N N N 0 -6.843 3.577 2.774
70 H26 H H26 N N N 0 -7.934 2.185 2.571
71 H27 H H27 N N N 0 -6.291 1.942 3.213
72 H28 H H28 N N N 0 -5.165 -3.032 -0.505



5X3 : Chemical Bonds

Total Number of Bonds: 76
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C38 C37 C C sing 1.51 N N
2 O01 C02 O C doub 1.22 N N
3 C37 C36 C C doub 1.38 N Y
4 C37 C39 C C sing 1.38 N Y
5 C36 C32 C C sing 1.39 N Y
6 C02 O44 C O sing 1.35 N N
7 C02 C03 C C sing 1.46 N N
8 C04 C03 C C doub 1.37 N Y
9 C04 C05 C C sing 1.4 N Y
10 C39 CL C CL sing 1.74 N N
11 C39 C34 C C doub 1.38 N Y
12 C32 O31 C O sing 1.36 N N
13 C32 C33 C C doub 1.39 N Y
14 O31 C30 O C sing 1.43 N N
15 C03 O43 C O sing 1.35 N Y
16 C28 C29 C C sing 1.53 N N
17 C28 C27 C C sing 1.51 N N
18 C05 C06 C C doub 1.35 N Y
19 C34 C33 C C sing 1.38 N Y
20 C34 C35 C C sing 1.51 N N
21 O43 C06 O C sing 1.34 N Y
22 C29 C30 C C sing 1.53 N N
23 C15 C16 C C doub 1.36 N Y
24 C15 C14 C C sing 1.4 N Y
25 C27 C14 C C sing 1.42 N Y
26 C27 C11 C C doub 1.36 N Y
27 C06 S07 C S sing 1.76 N N
28 C16 C17 C C sing 1.39 N Y
29 C14 C13 C C doub 1.41 N Y
30 O41 C10 O C doub 1.22 N N
31 C11 C10 C C sing 1.47 N N
32 C11 N12 C N sing 1.38 N Y
33 C10 N09 C N sing 1.35 N N
34 C22 C21 C C sing 1.51 N N
35 C17 C19 C C doub 1.39 N Y
36 C17 CL2 C CL sing 1.74 N N
37 C13 N12 C N sing 1.37 N Y
38 C13 C19 C C sing 1.4 N Y
39 N09 S07 N S sing 1.66 N N
40 S07 O42 S O doub 1.42 N N
41 S07 O08 S O doub 1.42 N N
42 C19 C20 C C sing 1.48 N N
43 C21 C20 C C doub 1.36 N Y
44 C21 N23 C N sing 1.35 N Y
45 C20 C25 C C sing 1.41 N Y
46 N23 N24 N N sing 1.4 N Y
47 C25 N24 C N doub 1.31 N Y
48 C25 C26 C C sing 1.51 N N
49 N12 H1 N H sing 0.97 N N
50 C15 H2 C H sing 1.08 N N
51 C22 H3 C H sing 1.09 N N
52 C22 H4 C H sing 1.09 N N
53 C22 H5 C H sing 1.09 N N
54 C26 H6 C H sing 1.09 N N
55 C26 H7 C H sing 1.09 N N
56 C26 H8 C H sing 1.09 N N
57 C28 H9 C H sing 1.09 N N
58 C28 H10 C H sing 1.09 N N
59 C04 H11 C H sing 1.08 N N
60 C05 H12 C H sing 1.08 N N
61 N09 H13 N H sing 0.97 N N
62 C16 H14 C H sing 1.08 N N
63 N23 H15 N H sing 0.97 N N
64 C29 H16 C H sing 1.09 N N
65 C29 H17 C H sing 1.09 N N
66 C30 H18 C H sing 1.09 N N
67 C30 H19 C H sing 1.09 N N
68 C33 H20 C H sing 1.08 N N
69 C35 H21 C H sing 1.09 N N
70 C35 H22 C H sing 1.09 N N
71 C35 H23 C H sing 1.09 N N
72 C36 H24 C H sing 1.08 N N
73 C38 H25 C H sing 1.09 N N
74 C38 H26 C H sing 1.09 N N
75 C38 H27 C H sing 1.09 N N
76 O44 H28 O H sing 0.97 N N



5X3 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5X3 5fdr Open in New Window Bound ligand 4 1