Chemical Components in the PDB

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EUI : Summary

Code

EUI

One-letter code

X

Molecule name

[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE

Systematic names

ProgramVersionName
ACDLabs 12.01 {3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone
OpenEye OEToolkits 1.9.2 [3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]phenyl]-[3-oxidanyl-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone

Formula

C21 H21 F3 I N3 O2

Formal charge

0

Molecular weight

531.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[CH]4CCCCN4
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(C4CCCCN4)O
Canonical SMILES CACTVS 3.385 OC1(CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F)[C@@H]4CCCCN4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)([C@@H]4CCCCN4)O

IUPAC InChI

InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

IUPAC InChI key

BSMCAPRUBJMWDF-KRWDZBQOSA-N
EUI

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



EUI : 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 O20 O O20 N N N 0 0.489 0.731 -1.827
2 C18 C C18 N N N 0 1.312 1.131 -1.024
3 C15 C C15 N Y N 0 1.064 2.372 -0.271
4 C14 C C14 N Y N 0 2.062 2.909 0.547
5 C13 C C13 N Y N 0 1.827 4.07 1.248
6 C12 C C12 N Y N 0 0.6 4.713 1.149
7 F17 F F17 N N N 0 0.38 5.852 1.842
8 C11 C C11 N Y N 0 -0.399 4.194 0.343
9 F16 F F16 N N N 0 -1.589 4.825 0.252
10 C10 C C10 N Y N 0 -0.175 3.025 -0.376
11 N9 N N9 N N N 0 -1.173 2.504 -1.19
12 C5 C C5 N Y N 0 -1.878 1.363 -0.79
13 C4 C C4 N Y N 0 -1.61 0.776 0.439
14 C3 C C3 N Y N 0 -2.308 -0.35 0.832
15 C2 C C2 N Y N 0 -3.272 -0.893 0.0030
16 I8 I I8 N N N 0 -4.327 -2.601 0.604
17 C6 C C6 N Y N 0 -2.852 0.819 -1.62
18 F7 F F7 N N N 0 -3.119 1.39 -2.815
19 C1 C C1 N Y N 0 -3.543 -0.312 -1.223
20 N19 N N19 N N N 0 2.447 0.434 -0.82
21 C23 C C23 N N N 0 3.088 -0.746 -1.42
22 C22 C C22 N N N 0 3.771 -0.995 -0.068
23 C21 C C21 N N N 0 3.594 0.523 0.096
24 O24 O O24 N N N 0 2.999 -1.781 0.842
25 C25 C C25 S N N 0 5.229 -1.446 -0.175
26 C30 C C30 N N N 0 5.301 -2.756 -0.963
27 C29 C C29 N N N 0 6.76 -3.214 -1.05
28 C28 C C28 N N N 0 7.322 -3.374 0.365
29 C27 C C27 N N N 0 7.191 -2.046 1.114
30 N26 N N26 N N N 0 5.778 -1.652 1.171
31 H14 H H14 N N N 0 3.019 2.414 0.628
32 H13 H H13 N N N 0 2.6 4.483 1.88
33 H9 H H9 N N N 0 -1.382 2.931 -2.036
34 H4 H H4 N N N 0 -0.857 1.199 1.088
35 H3 H H3 N N N 0 -2.099 -0.807 1.788
36 H1 H H1 N N N 0 -4.296 -0.738 -1.868
37 H231 H H231 N N N 0 2.382 -1.528 -1.701
38 H232 H H232 N N N 0 3.786 -0.501 -2.22
39 H211 H H211 N N N 0 4.426 1.103 -0.304
40 H212 H H212 N N N 0 3.319 0.823 1.108
41 H24 H H24 N N N 0 2.091 -1.471 0.957
42 H25 H H25 N N N 0 5.809 -0.68 -0.69
43 H301 H H301 N N N 0 4.71 -3.519 -0.456
44 H302 H H302 N N N 0 4.908 -2.599 -1.967
45 H26 H H26 N N N 0 5.655 -0.829 1.742
46 H291 H H291 N N N 0 6.811 -4.169 -1.573
47 H292 H H292 N N N 0 7.343 -2.469 -1.592
48 H281 H H281 N N N 0 6.763 -4.147 0.893
49 H282 H H282 N N N 0 8.373 -3.659 0.309
50 H271 H H271 N N N 0 7.577 -2.161 2.127
51 H272 H H272 N N N 0 7.762 -1.278 0.593



EUI : 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 O20 C18 O C doub 1.22 N N
2 C18 C15 C C sing 1.47 N N
3 C18 N19 C N sing 1.35 N N
4 C15 C14 C C sing 1.4 N Y
5 C15 C10 C C doub 1.4 N Y
6 C14 C13 C C doub 1.38 N Y
7 C13 C12 C C sing 1.39 N Y
8 C12 F17 C F sing 1.35 N N
9 C12 C11 C C doub 1.38 N Y
10 C11 F16 C F sing 1.35 N N
11 C11 C10 C C sing 1.39 N Y
12 C10 N9 C N sing 1.39 N N
13 N9 C5 N C sing 1.4 N N
14 C5 C4 C C sing 1.39 N Y
15 C5 C6 C C doub 1.39 N Y
16 C4 C3 C C doub 1.38 N Y
17 C3 C2 C C sing 1.38 N Y
18 C2 I8 C I sing 2.1 N N
19 C2 C1 C C doub 1.38 N Y
20 C6 F7 C F sing 1.35 N N
21 C6 C1 C C sing 1.38 N Y
22 N19 C23 N C sing 1.47 N N
23 N19 C21 N C sing 1.47 N N
24 C23 C22 C C sing 1.54 N N
25 C22 C21 C C sing 1.54 N N
26 C22 O24 C O sing 1.43 N N
27 C22 C25 C C sing 1.53 N N
28 C25 C30 C C sing 1.53 N N
29 C25 N26 C N sing 1.47 N N
30 C30 C29 C C sing 1.53 N N
31 C29 C28 C C sing 1.53 N N
32 C28 C27 C C sing 1.53 N N
33 C27 N26 C N sing 1.47 N N
34 C14 H14 C H sing 1.08 N N
35 C13 H13 C H sing 1.08 N N
36 N9 H9 N H sing 0.97 N N
37 C4 H4 C H sing 1.08 N N
38 C3 H3 C H sing 1.08 N N
39 C1 H1 C H sing 1.08 N N
40 C23 H231 C H sing 1.09 N N
41 C23 H232 C H sing 1.09 N N
42 C21 H211 C H sing 1.09 N N
43 C21 H212 C H sing 1.09 N N
44 O24 H24 O H sing 0.97 N N
45 C25 H25 C H sing 1.09 N N
46 C30 H301 C H sing 1.09 N N
47 C30 H302 C H sing 1.09 N N
48 N26 H26 N H sing 1.01 N N
49 C29 H291 C H sing 1.09 N N
50 C29 H292 C H sing 1.09 N N
51 C28 H281 C H sing 1.09 N N
52 C28 H282 C H sing 1.09 N N
53 C27 H271 C H sing 1.09 N N
54 C27 H272 C H sing 1.09 N N



EUI : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
EUI 4an2 Open in New Window Bound ligand 1 1
EUI 4lmn Open in New Window Bound ligand 1 1
EUI 6v2z Open in New Window Bound ligand 1 1
EUI 7juy Open in New Window Bound ligand 1 1