Chemical Components in the PDB

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CHU : Summary

Code

CHU

One-letter code

X

Molecule name

N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
OpenEye OEToolkits 1.7.6 3-[[3-fluoranyl-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxy-chromen-2-one

Formula

C21 H18 F N5 O5 S

Formal charge

0

Molecular weight

471.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C
SMILES CACTVS 3.385 CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC

IUPAC InChI

InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

IUPAC InChI key

LMMJFBMMJUMSJS-UHFFFAOYSA-N
CHU

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-01

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



CHU : Atoms of Molecule

Total Number of Atoms: 51
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C4 N Y N 0 3.761 0.571 0.899
2 C5 C C5 N Y N 0 2.52 1.174 0.762
3 C6 C C6 N Y N 0 2.257 1.965 -0.371
4 C7 C C7 N N N 0 0.943 2.598 -0.506
5 C8 C C8 N N N 0 0.028 2.393 0.477
6 C13 C C13 N N N 0 -1.337 3.024 0.382
7 C20 C C20 N Y N 0 4.957 -3.173 -0.532
8 C22 C C22 N Y N 0 -2.945 1.099 0.562
9 C26 C C26 N Y N 0 -2.571 2.057 -1.588
10 C1 C C1 N Y N 0 4.727 0.756 -0.076
11 C2 C C2 N Y N 0 4.462 1.544 -1.195
12 C3 C C3 N Y N 0 3.243 2.136 -1.35
13 C9 C C9 N N N 0 0.36 1.589 1.587
14 O10 O O10 N N N 0 1.566 1.012 1.704
15 O11 O O11 N N N 0 -0.47 1.413 2.462
16 C12 C C12 N N N 0 0.615 3.454 -1.702
17 C14 C C14 N Y N 0 -2.304 2.04 -0.225
18 O15 O O15 N N N 0 5.942 0.164 0.058
19 C16 C C16 N Y N 0 6.009 -1.184 -0.058
20 N17 N N17 N Y N 0 7.158 -1.795 0.183
21 C18 C C18 N Y N 0 7.257 -3.111 0.084
22 C19 C C19 N Y N 0 6.143 -3.847 -0.288
23 N21 N N21 N Y N 0 4.925 -1.856 -0.41
24 C23 C C23 N Y N 0 -3.832 0.207 -0.037
25 N24 N N24 N Y N 0 -4.06 0.257 -1.34
26 C25 C C25 N Y N 0 -3.461 1.143 -2.114
27 N27 N N27 N N N 0 -4.485 -0.744 0.741
28 S28 S S28 N N N 0 -5.54 -1.808 0.036
29 N29 N N29 N N N 0 -4.661 -2.763 -0.992
30 C30 C C30 N N N 0 -3.641 -3.669 -0.457
31 O31 O O31 N N N 0 -6.006 -2.658 1.075
32 O32 O O32 N N N 0 -6.407 -1.032 -0.78
33 F33 F F33 N N N 0 -2.711 1.044 1.891
34 H1 H H1 N N N 0 3.975 -0.038 1.765
35 H2 H H2 N N N 0 -1.68 3.301 1.38
36 H3 H H3 N N N 0 -1.283 3.914 -0.244
37 H4 H H4 N N N 0 4.07 -3.716 -0.824
38 H5 H H5 N N N 0 -2.087 2.779 -2.23
39 H6 H H6 N N N 0 5.223 1.677 -1.95
40 H7 H H7 N N N 0 3.043 2.746 -2.219
41 H8 H H8 N N N 0 1.476 3.492 -2.369
42 H9 H H9 N N N 0 -0.236 3.027 -2.232
43 H10 H H10 N N N 0 0.367 4.462 -1.37
44 H11 H H11 N N N 0 8.197 -3.604 0.282
45 H12 H H12 N N N 0 6.198 -4.921 -0.384
46 H13 H H13 N N N 0 -3.672 1.153 -3.173
47 H14 H H14 N N N 0 -4.321 -0.784 1.696
48 H15 H H15 N N N 0 -4.82 -2.723 -1.947
49 H16 H H16 N N N 0 -3.171 -4.211 -1.277
50 H17 H H17 N N N 0 -2.886 -3.092 0.077
51 H18 H H18 N N N 0 -4.108 -4.378 0.227



CHU : 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 C2 C3 C C doub 1.36 N Y
2 C2 C1 C C sing 1.39 N Y
3 O15 C1 O C sing 1.36 N N
4 O15 C16 O C sing 1.35 N N
5 C3 C6 C C sing 1.4 N Y
6 N21 C16 N C doub 1.32 N Y
7 N21 C20 N C sing 1.32 N Y
8 C1 C4 C C doub 1.38 N Y
9 C16 N17 C N sing 1.32 N Y
10 C12 C7 C C sing 1.51 N N
11 C20 C19 C C doub 1.39 N Y
12 C6 C7 C C sing 1.46 N N
13 C6 C5 C C doub 1.41 N Y
14 C4 C5 C C sing 1.39 N Y
15 C7 C8 C C doub 1.36 N N
16 C5 O10 C O sing 1.35 N N
17 N17 C18 N C doub 1.32 N Y
18 C19 C18 C C sing 1.39 N Y
19 C8 C13 C C sing 1.51 N N
20 C8 C9 C C sing 1.41 N N
21 O10 C9 O C sing 1.34 N N
22 C13 C14 C C sing 1.51 N N
23 C9 O11 C O doub 1.22 N N
24 F33 C22 F C sing 1.35 N N
25 C14 C22 C C doub 1.38 N Y
26 C14 C26 C C sing 1.39 N Y
27 C22 C23 C C sing 1.39 N Y
28 C26 C25 C C doub 1.38 N Y
29 C23 N27 C N sing 1.39 N N
30 C23 N24 C N doub 1.32 N Y
31 N27 S28 N S sing 1.66 N N
32 C25 N24 C N sing 1.32 N Y
33 C30 N29 C N sing 1.47 N N
34 N29 S28 N S sing 1.66 N N
35 O31 S28 O S doub 1.42 N N
36 S28 O32 S O doub 1.42 N N
37 C4 H1 C H sing 1.08 N N
38 C13 H2 C H sing 1.09 N N
39 C13 H3 C H sing 1.09 N N
40 C20 H4 C H sing 1.08 N N
41 C26 H5 C H sing 1.08 N N
42 C2 H6 C H sing 1.08 N N
43 C3 H7 C H sing 1.08 N N
44 C12 H8 C H sing 1.09 N N
45 C12 H9 C H sing 1.09 N N
46 C12 H10 C H sing 1.09 N N
47 C18 H11 C H sing 1.08 N N
48 C19 H12 C H sing 1.08 N N
49 C25 H13 C H sing 1.08 N N
50 N27 H14 N H sing 0.97 N N
51 N29 H15 N H sing 0.97 N N
52 C30 H16 C H sing 1.09 N N
53 C30 H17 C H sing 1.09 N N
54 C30 H18 C H sing 1.09 N N



CHU : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
CHU 3wig Open in New Window Bound ligand 1 1
CHU 7m0z Open in New Window Bound ligand 1 1
CHU 7mfd Open in New Window Bound ligand 1 1