Chemical Components in the PDB

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RI9 : Summary

Code

RI9

One-letter code

X

Molecule name

N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2,4-difluoro-3-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}carbamoyl)amino]phenyl}propane-1-sulfonamide
OpenEye OEToolkits 1.7.6 1-[2,6-bis(fluoranyl)-3-(propylsulfonylamino)phenyl]-3-[6-(2-hydroxyethylamino)pyrimidin-4-yl]urea

Formula

C16 H20 F2 N6 O4 S

Formal charge

0

Molecular weight

430.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ncnc(c1)NCCO)Nc2c(F)ccc(NS(=O)(=O)CCC)c2F
SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F
Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCS(=O)(=O)Nc1ccc(c(c1F)NC(=O)Nc2cc(ncn2)NCCO)F

IUPAC InChI

InChI=1S/C16H20F2N6O4S/c1-2-7-29(27,28)24-11-4-3-10(17)15(14(11)18)23-16(26)22-13-8-12(19-5-6-25)20-9-21-13/h3-4,8-9,24-25H,2,5-7H2,1H3,(H3,19,20,21,22,23,26)

IUPAC InChI key

RFXIGXFNQUUTSZ-UHFFFAOYSA-N
RI9

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-10

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



RI9 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -0.537 0.126 0.097
2 C2 C C2 N N N 0 -1.04 -0.98 0.131
3 N3 N N3 N N N 0 -2.382 -1.109 0.152
4 C4 C C4 N Y N 0 -3.191 0.015 0.023
5 N5 N N5 N Y N 0 -2.655 1.207 -0.232
6 C6 C C6 N Y N 0 -3.414 2.276 -0.356
7 N7 N N7 N Y N 0 -4.725 2.219 -0.234
8 C8 C C8 N Y N 0 -5.337 1.064 0.021
9 C9 C C9 N Y N 0 -4.571 -0.091 0.154
10 N10 N N10 N N N 0 -6.716 1.012 0.148
11 N11 N N11 N N N 0 -0.257 -2.076 0.142
12 C12 C C12 N Y N 0 1.132 -1.947 0.0080
13 C13 C C13 N Y N 0 1.819 -1.006 0.762
14 C14 C C14 N Y N 0 3.196 -0.882 0.626
15 C15 C C15 N Y N 0 3.881 -1.698 -0.263
16 C16 C C16 N Y N 0 3.195 -2.635 -1.013
17 C17 C C17 N Y N 0 1.825 -2.766 -0.877
18 F18 F F18 N N N 0 1.159 -3.686 -1.608
19 F19 F F19 N N N 0 1.15 -0.212 1.627
20 N20 N N20 N N N 0 3.892 0.067 1.385
21 S21 S S21 N N N 0 5.189 0.862 0.73
22 C22 C C22 N N N 0 4.507 1.731 -0.709
23 O23 O O23 N N N 0 5.576 1.789 1.735
24 O24 O O24 N N N 0 6.064 -0.178 0.315
25 C25 C C25 N N N 0 5.621 2.512 -1.409
26 C26 C C26 N N N 0 5.046 3.245 -2.622
27 C27 C C27 N N N 0 -7.378 -0.264 0.429
28 C28 C C28 N N N 0 -8.89 -0.045 0.52
29 O29 O O29 N N N 0 -9.389 0.367 -0.754
30 HN3 H HN3 N N N 0 -2.783 -1.986 0.257
31 H6 H H6 N N N 0 -2.948 3.229 -0.562
32 H9 H H9 N N N 0 -5.037 -1.044 0.356
33 HN10 H HN10 N N N 0 -7.243 1.821 0.052
34 HN11 H HN11 N N N 0 -0.655 -2.955 0.244
35 H15 H H15 N N N 0 4.952 -1.601 -0.369
36 H16 H H16 N N N 0 3.731 -3.269 -1.704
37 HN20 H HN20 N N N 0 3.615 0.259 2.295
38 H22 H H22 N N N 0 4.081 1.006 -1.403
39 H22A H H22A N N N 0 3.729 2.421 -0.382
40 H25 H H25 N N N 0 6.047 3.237 -0.715
41 H25A H H25A N N N 0 6.398 1.822 -1.736
42 H26 H H26 N N N 0 5.839 3.802 -3.12
43 H26A H H26A N N N 0 4.62 2.52 -3.316
44 H26B H H26B N N N 0 4.268 3.935 -2.295
45 H27 H H27 N N N 0 -7.161 -0.97 -0.372
46 H27A H H27A N N N 0 -7.011 -0.663 1.375
47 H28 H H28 N N N 0 -9.375 -0.975 0.816
48 H28A H H28A N N N 0 -9.101 0.726 1.26
49 HO29 H HO29 N N N 0 -10.343 0.525 -0.77



RI9 : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C doub 1.2154839 N N
2 C2 N11 C N sing 1.3470063 N N
3 C2 N3 C N sing 1.3483493 N N
4 N3 C4 N C sing 1.3908623 N N
5 N3 HN3 N H sing 0.97002834 N N
6 C4 N5 C N doub 1.33161 N Y
7 C4 C9 C C sing 1.3902507 N Y
8 N5 C6 N C sing 1.3168972 N Y
9 C6 N7 C N doub 1.3178976 N Y
10 C6 H6 C H sing 1.0806484 N N
11 C8 N7 C N sing 1.3317635 N Y
12 C9 C8 C C doub 1.3922895 N Y
13 C8 N10 C N sing 1.3858117 N N
14 C9 H9 C H sing 1.079893 N N
15 C27 N10 C N sing 1.4647119 N N
16 N10 HN10 N H sing 0.9702711 N N
17 C12 N11 C N sing 1.4013985 N N
18 N11 HN11 N H sing 0.970283 N N
19 C13 C12 C C doub 1.3877918 N Y
20 C12 C17 C C sing 1.3907678 N Y
21 F19 C13 F C sing 1.3513778 N N
22 C14 C13 C C sing 1.3892448 N Y
23 N20 C14 N C sing 1.400392 N N
24 C14 C15 C C doub 1.3875885 N Y
25 C15 C16 C C sing 1.3824128 N Y
26 C15 H15 C H sing 1.0805953 N N
27 C16 C17 C C doub 1.3829523 N Y
28 C16 H16 C H sing 1.0801542 N N
29 C17 F18 C F sing 1.3506728 N N
30 S21 N20 S N sing 1.6562786 N N
31 N20 HN20 N H sing 0.9704087 N N
32 O24 S21 O S doub 1.4210736 N N
33 S21 C22 S C sing 1.814113 N N
34 S21 O23 S O doub 1.4209585 N N
35 C25 C22 C C sing 1.5300186 N N
36 C22 H22 C H sing 1.0902922 N N
37 C22 H22A C H sing 1.0900977 N N
38 C25 C26 C C sing 1.5294715 N N
39 C25 H25 C H sing 1.0902922 N N
40 C25 H25A C H sing 1.0893842 N N
41 C26 H26 C H sing 1.0895422 N N
42 C26 H26A C H sing 1.0902922 N N
43 C26 H26B C H sing 1.0900977 N N
44 C27 C28 C C sing 1.5304855 N N
45 C27 H27 C H sing 1.0895531 N N
46 C27 H27A C H sing 1.0903238 N N
47 C28 O29 C O sing 1.428923 N N
48 C28 H28 C H sing 1.0898353 N N
49 C28 H28A C H sing 1.0892943 N N
50 O29 HO29 O H sing 0.9671277 N N



RI9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RI9 4ehg Open in New Window Bound ligand 2 1