Chemical Components in the PDB

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YQY : Summary

Code

YQY

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H15 F3 I N3 O2

Formal charge

0

Molecular weight

477.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N3CC(O)(CN)C3
SMILES CACTVS 3.385 NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O
Canonical SMILES CACTVS 3.385 NCC1(O)CN(C1)C(=O)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)N3CC(C3)(CN)O

IUPAC InChI

InChI=1S/C17H15F3IN3O2/c18-11-3-2-10(16(25)24-7-17(26,6-22)8-24)15(14(11)20)23-13-4-1-9(21)5-12(13)19/h1-5,23,26H,6-8,22H2

IUPAC InChI key

GLTAPZSWBNABCW-UHFFFAOYSA-N
YQY

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



YQY : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F26 F F26 N N N 0 0.206 -3.743 -0.741
2 C9 C C9 N Y N 0 1.201 -3.0 -0.207
3 C10 C C10 N Y N 0 2.1 -3.578 0.673
4 F22 F F22 N N N 0 1.98 -4.884 0.996
5 C11 C C11 N Y N 0 3.125 -2.821 1.224
6 C12 C C12 N Y N 0 3.258 -1.489 0.903
7 C13 C C13 N Y N 0 2.358 -0.892 0.016
8 C16 C C16 N N N 0 2.496 0.533 -0.331
9 O18 O O18 N N N 0 1.644 1.08 -1.006
10 N17 N N17 N N N 0 3.566 1.231 0.098
11 C21 C C21 N N N 0 4.001 2.635 0.057
12 C20 C C20 N N N 0 5.45 2.132 0.116
13 O23 O O23 N N N 0 6.02 1.837 -1.161
14 C24 C C24 N N N 0 6.368 2.967 1.011
15 N25 N N25 N N N 0 7.721 2.397 0.991
16 C19 C C19 N N N 0 4.81 0.924 0.82
17 C8 C C8 N Y N 0 1.324 -1.658 -0.546
18 N7 N N7 N N N 0 0.426 -1.076 -1.434
19 C5 C C5 N Y N 0 -0.813 -0.617 -0.975
20 C6 C C6 N Y N 0 -1.669 0.06 -1.837
21 F15 F F15 N N N 0 -1.305 0.277 -3.12
22 C1 C C1 N Y N 0 -2.893 0.512 -1.38
23 C4 C C4 N Y N 0 -1.194 -0.842 0.341
24 C3 C C3 N Y N 0 -2.419 -0.388 0.792
25 C2 C C2 N Y N 0 -3.266 0.29 -0.065
26 I14 I I14 N N N 0 -5.121 0.976 0.624
27 H11 H H11 N N N 0 3.822 -3.28 1.91
28 H12 H H12 N N N 0 4.057 -0.906 1.335
29 H211 H H211 N N N 0 3.754 3.139 -0.878
30 H212 H H212 N N N 0 3.704 3.207 0.936
31 H191 H H191 N N N 0 4.726 1.045 1.9
32 H192 H H192 N N N 0 5.253 -0.031 0.535
33 H23 H H23 N N N 0 6.933 1.521 -1.12
34 H241 H H241 N N N 0 6.4 3.993 0.641
35 H242 H H242 N N N 0 5.985 2.961 2.031
36 H251 H H251 N N N 0 8.073 2.333 0.048
37 H252 H H252 N N N 0 8.347 2.931 1.575
38 H7 H H7 N N N 0 0.658 -0.988 -2.372
39 H4 H H4 N N N 0 -0.534 -1.372 1.012
40 H1 H H1 N N N 0 -3.558 1.039 -2.048
41 H3 H H3 N N N 0 -2.715 -0.563 1.816



YQY : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F26 C9 F C sing 1.35 N N
2 C9 C10 C C sing 1.38 N Y
3 C9 C8 C C doub 1.39 N Y
4 C10 F22 C F sing 1.35 N N
5 C10 C11 C C doub 1.39 N Y
6 C11 C12 C C sing 1.38 N Y
7 C12 C13 C C doub 1.4 N Y
8 C13 C16 C C sing 1.47 N N
9 C13 C8 C C sing 1.4 N Y
10 C16 O18 C O doub 1.22 N N
11 C16 N17 C N sing 1.35 N N
12 N17 C21 N C sing 1.47 N N
13 N17 C19 N C sing 1.47 N N
14 C21 C20 C C sing 1.53 N N
15 C20 O23 C O sing 1.43 N N
16 C20 C24 C C sing 1.53 N N
17 C20 C19 C C sing 1.54 N N
18 C24 N25 C N sing 1.47 N N
19 C8 N7 C N sing 1.39 N N
20 N7 C5 N C sing 1.4 N N
21 C5 C6 C C sing 1.39 N Y
22 C5 C4 C C doub 1.39 N Y
23 C6 F15 C F sing 1.35 N N
24 C6 C1 C C doub 1.38 N Y
25 C1 C2 C C sing 1.38 N Y
26 C4 C3 C C sing 1.38 N Y
27 C3 C2 C C doub 1.38 N Y
28 C2 I14 C I sing 2.09 N N
29 C11 H11 C H sing 1.08 N N
30 C12 H12 C H sing 1.08 N N
31 C21 H211 C H sing 1.09 N N
32 C21 H212 C H sing 1.09 N N
33 C19 H191 C H sing 1.09 N N
34 C19 H192 C H sing 1.09 N N
35 O23 H23 O H sing 0.97 N N
36 C24 H241 C H sing 1.09 N N
37 C24 H242 C H sing 1.09 N N
38 N25 H251 N H sing 1.01 N N
39 N25 H252 N H sing 1.01 N N
40 N7 H7 N H sing 0.97 N N
41 C4 H4 C H sing 1.08 N N
42 C1 H1 C H sing 1.08 N N
43 C3 H3 C H sing 1.08 N N



YQY : Used in PDB Entries

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