Chemical Components in the PDB

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EU1 : Summary

Code

EU1

One-letter code

X

Molecule name

(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
OpenEye OEToolkits 2.0.6 (2~{R})-4-[4-[4-[(5-chloranyl-6-methoxy-pyridin-3-yl)methoxy]phenyl]-6-oxidanylidene-2,5-dihydropyridin-1-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Formula

C24 H28 Cl N3 O7 S

Formal charge

0

Molecular weight

538.013 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CCC(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl
SMILES CACTVS 3.385 COc1ncc(COc2ccc(cc2)C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C

IUPAC InChI

InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m1/s1

IUPAC InChI key

CDFIGPHKVBKXMP-XMMPIXPASA-N
EU1

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-31

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned



EU1 : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 -11.224 -1.08 2.335
2 C03 C C2 N Y N 0 -9.556 -0.514 0.74
3 C05 C C3 N Y N 0 -7.552 0.259 1.581
4 C06 C C4 N Y N 0 -7.032 0.412 0.311
5 C07 C C5 N N N 0 -5.629 0.928 0.119
6 C09 C C6 N Y N 0 -3.401 0.123 -0.068
7 C10 C C7 N Y N 0 -2.461 -0.899 -0.098
8 C11 C C8 N Y N 0 -1.125 -0.604 -0.272
9 C12 C C9 N Y N 0 -0.718 0.723 -0.418
10 C13 C C10 N Y N 0 -1.666 1.747 -0.388
11 C14 C C11 N Y N 0 -3.0 1.445 -0.214
12 C15 C C12 N N N 0 0.712 1.042 -0.604
13 C16 C C13 N N N 0 1.42 1.829 0.46
14 C17 C C14 N N N 0 2.906 1.662 0.347
15 C20 C C15 N N N 0 4.956 1.092 -0.781
16 C21 C C16 N N N 0 5.335 -0.32 -0.329
17 C22 C C17 R N N 0 6.846 -0.512 -0.47
18 C23 C C18 N N N 0 7.271 -0.178 -1.901
19 C24 C C19 N N N 0 7.202 -1.943 -0.161
20 C29 C C20 N N N 0 7.007 0.076 2.282
21 C32 C C21 N N N 0 2.763 0.892 -1.98
22 C33 C C22 N N N 0 1.318 0.622 -1.692
23 C34 C C23 N Y N 0 -7.816 0.086 -0.787
24 C35 C C24 N Y N 0 -9.099 -0.385 -0.566
25 N04 N N1 N Y N 0 -8.779 -0.193 1.76
26 N19 N N2 N N N 0 3.497 1.232 -0.772
27 N26 N N3 N N N 0 8.484 -2.283 0.077
28 O02 O O1 N N N 0 -10.814 -0.969 0.97
29 O08 O O2 N N N 0 -4.716 -0.171 0.098
30 O18 O O3 N N N 0 3.598 1.928 1.307
31 O25 O O4 N N N 0 6.334 -2.789 -0.126
32 O27 O O5 N N N 0 8.818 -3.628 0.367
33 O30 O O6 N N N 0 9.09 0.266 0.676
34 O31 O O7 N N N 0 7.303 1.926 0.426
35 S28 S S1 N N N 0 7.706 0.589 0.688
36 CL1 CL CL1 N N N 0 -10.123 -0.809 -1.903
37 H1 H H1 N N N 0 -11.175 -0.099 2.809
38 H2 H H2 N N N 0 -12.247 -1.454 2.378
39 H3 H H3 N N N 0 -10.562 -1.77 2.858
40 H4 H H4 N N N 0 -6.946 0.511 2.439
41 H5 H H5 N N N 0 -5.568 1.47 -0.825
42 H6 H H6 N N N 0 -5.373 1.597 0.94
43 H7 H H7 N N N 0 -2.777 -1.925 0.015
44 H8 H H8 N N N 0 -0.395 -1.4 -0.294
45 H9 H H9 N N N 0 -1.355 2.775 -0.501
46 H10 H H10 N N N 0 -3.733 2.237 -0.19
47 H11 H H11 N N N 0 1.168 2.884 0.353
48 H12 H H12 N N N 0 1.094 1.481 1.44
49 H13 H H13 N N N 0 5.395 1.822 -0.101
50 H14 H H14 N N N 0 5.331 1.263 -1.79
51 H15 H H15 N N N 0 5.047 -0.457 0.713
52 H16 H H16 N N N 0 7.014 0.857 -2.125
53 H17 H H17 N N N 0 8.348 -0.315 -2.001
54 H18 H H18 N N N 0 6.755 -0.839 -2.597
55 H19 H H19 N N N 0 7.225 -0.979 2.451
56 H20 H H20 N N N 0 7.448 0.671 3.081
57 H21 H H21 N N N 0 5.927 0.226 2.27
58 H22 H H22 N N N 0 3.208 0.004 -2.428
59 H23 H H23 N N N 0 2.837 1.719 -2.685
60 H24 H H24 N N N 0 0.747 0.055 -2.413
61 H25 H H25 N N N 0 -7.433 0.197 -1.791
62 H26 H H26 N N N 0 9.178 -1.606 0.049
63 H27 H H27 N N N 0 9.761 -3.774 0.523
64 H30 H H30 N N N 0 4.816 -1.051 -0.949



EU1 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 O02 C O sing 1.43 N N
2 C03 C35 C C doub 1.39 N Y
3 C03 N04 C N sing 1.32 N Y
4 C03 O02 C O sing 1.36 N N
5 C05 C06 C C sing 1.38 N Y
6 C05 N04 C N doub 1.32 N Y
7 C06 C07 C C sing 1.51 N N
8 C06 C34 C C doub 1.39 N Y
9 C07 O08 C O sing 1.43 N N
10 C09 C10 C C doub 1.39 N Y
11 C09 C14 C C sing 1.39 N Y
12 C09 O08 C O sing 1.36 N N
13 C10 C11 C C sing 1.38 N Y
14 C11 C12 C C doub 1.4 N Y
15 C12 C13 C C sing 1.4 N Y
16 C12 C15 C C sing 1.48 N N
17 C13 C14 C C doub 1.38 N Y
18 C15 C16 C C sing 1.5 N N
19 C15 C33 C C doub 1.31 N N
20 C16 C17 C C sing 1.5 N N
21 C17 N19 C N sing 1.34 N N
22 C17 O18 C O doub 1.21 N N
23 C20 C21 C C sing 1.53 N N
24 C20 N19 C N sing 1.47 N N
25 C21 C22 C C sing 1.53 N N
26 C22 C23 C C sing 1.53 N N
27 C22 C24 C C sing 1.51 N N
28 C22 S28 C S sing 1.81 N N
29 C24 N26 C N sing 1.35 N N
30 C24 O25 C O doub 1.21 N N
31 C29 S28 C S sing 1.81 N N
32 C32 C33 C C sing 1.5 N N
33 C32 N19 C N sing 1.45 N N
34 C34 C35 C C sing 1.38 N Y
35 C35 CL1 C CL sing 1.74 N N
36 N26 O27 N O sing 1.42 N N
37 O30 S28 O S doub 1.42 N N
38 O31 S28 O S doub 1.42 N N
39 C01 H1 C H sing 1.09 N N
40 C01 H2 C H sing 1.09 N N
41 C01 H3 C H sing 1.09 N N
42 C05 H4 C H sing 1.08 N N
43 C07 H5 C H sing 1.09 N N
44 C07 H6 C H sing 1.09 N N
45 C10 H7 C H sing 1.08 N N
46 C11 H8 C H sing 1.08 N N
47 C13 H9 C H sing 1.08 N N
48 C14 H10 C H sing 1.08 N N
49 C16 H11 C H sing 1.09 N N
50 C16 H12 C H sing 1.09 N N
51 C20 H13 C H sing 1.09 N N
52 C20 H14 C H sing 1.09 N N
53 C21 H15 C H sing 1.09 N N
54 C23 H16 C H sing 1.09 N N
55 C23 H17 C H sing 1.09 N N
56 C23 H18 C H sing 1.09 N N
57 C29 H19 C H sing 1.09 N N
58 C29 H20 C H sing 1.09 N N
59 C29 H21 C H sing 1.09 N N
60 C32 H22 C H sing 1.09 N N
61 C32 H23 C H sing 1.09 N N
62 C33 H24 C H sing 1.08 N N
63 C34 H25 C H sing 1.08 N N
64 N26 H26 N H sing 0.97 N N
65 O27 H27 O H sing 0.97 N N
66 C21 H30 C H sing 1.09 N N



EU1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EU1 6c9c Open in New Window Bound ligand 1 1