Chemical Components in the PDB

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AYZ : Summary

Code

AYZ

One-letter code

X

Molecule name

3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid

Formula

C19 H15 F3 N2 O4

Formal charge

0

Molecular weight

392.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O
Canonical SMILES CACTVS 3.385 NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O

IUPAC InChI

InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)

IUPAC InChI key

YOCROJNDVYFOIL-UHFFFAOYSA-N
AYZ

wwPDB Information

Atom count

43 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-31

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned



AYZ : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 3.187 1.937 -0.728
2 C2 C C2 N Y N 0 3.943 0.812 -0.575
3 C3 C C3 N Y N 0 3.375 -0.363 -0.084
4 C8 C C4 N Y N 0 -0.342 2.312 0.023
5 C9 C C5 N Y N 0 0.803 2.892 -0.426
6 C10 C C6 N N N 0 -1.644 2.979 0.144
7 C13 C C7 N Y N 0 -1.014 0.078 0.856
8 C15 C C8 N N N 0 5.519 -1.363 -0.309
9 C19 C C9 N Y N 0 -0.906 -0.379 2.163
10 C20 C C10 N Y N 0 -1.829 -1.282 2.655
11 C21 C C11 N Y N 0 -2.857 -1.731 1.848
12 C22 C C12 N Y N 0 -2.966 -1.279 0.546
13 C24 C C13 N N N 0 -4.089 -1.771 -0.33
14 O28 O O1 N N N 0 -6.27 -2.328 -1.731
15 C4 C C14 N Y N 0 2.036 -0.406 0.256
16 C5 C C15 N Y N 0 1.827 1.916 -0.389
17 C6 C C16 N Y N 0 1.248 0.73 0.108
18 N7 N N1 N Y N 0 -0.081 0.993 0.354
19 N11 N N2 N N N 0 -1.753 4.298 -0.112
20 O12 O O2 N N N 0 -2.626 2.341 0.475
21 O14 O O3 N N N 0 4.143 -1.473 0.06
22 F16 F F1 N N N 0 6.134 -0.377 0.47
23 F17 F F2 N N N 0 6.159 -2.589 -0.098
24 F18 F F3 N N N 0 5.613 -1.015 -1.661
25 C23 C C17 N Y N 0 -2.045 -0.379 0.046
26 C25 C C18 N N N 0 -5.298 -0.846 -0.178
27 C26 C C19 N N N 0 -6.421 -1.338 -1.054
28 O27 O O4 N N N 0 -7.589 -0.678 -1.083
29 H1 H H1 N N N 0 3.636 2.843 -1.104
30 H2 H H2 N N N 0 4.99 0.832 -0.838
31 H3 H H3 N N N 0 0.911 3.916 -0.753
32 H4 H H4 N N N 0 -0.103 -0.028 2.794
33 H5 H H5 N N N 0 -1.745 -1.638 3.672
34 H6 H H6 N N N 0 -3.577 -2.437 2.235
35 H7 H H7 N N N 0 -3.763 -1.775 -1.371
36 H8 H H8 N N N 0 -4.366 -2.782 -0.033
37 H9 H H9 N N N 0 1.602 -1.32 0.635
38 H10 H H10 N N N 0 -0.987 4.791 -0.446
39 H11 H H11 N N N 0 -2.596 4.753 0.038
40 H12 H H12 N N N 0 -2.131 -0.026 -0.971
41 H13 H H13 N N N 0 -5.624 -0.842 0.862
42 H14 H H14 N N N 0 -5.022 0.166 -0.476
43 H15 H H15 N N N 0 -8.28 -1.032 -1.66



AYZ : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F18 C15 F C sing 1.4 N N
2 F17 C15 F C sing 1.4 N N
3 C15 O14 C O sing 1.43 N N
4 C15 F16 C F sing 1.4 N N
5 O14 C3 O C sing 1.36 N N
6 C3 C4 C C doub 1.38 N Y
7 C3 C2 C C sing 1.39 N Y
8 C4 C6 C C sing 1.39 N Y
9 C2 C1 C C doub 1.36 N Y
10 C21 C20 C C doub 1.38 N Y
11 C21 C22 C C sing 1.38 N Y
12 C24 C22 C C sing 1.51 N N
13 C24 C25 C C sing 1.53 N N
14 C20 C19 C C sing 1.38 N Y
15 C6 C5 C C doub 1.41 N Y
16 C6 N7 C N sing 1.38 N Y
17 C1 C5 C C sing 1.4 N Y
18 C22 C23 C C doub 1.38 N Y
19 C19 C13 C C doub 1.39 N Y
20 C23 C13 C C sing 1.39 N Y
21 C13 N7 C N sing 1.4 N N
22 C5 C9 C C sing 1.42 N Y
23 N7 C8 N C sing 1.38 N Y
24 C25 C26 C C sing 1.51 N N
25 C9 C8 C C doub 1.36 N Y
26 C8 C10 C C sing 1.47 N N
27 O28 C26 O C doub 1.21 N N
28 C26 O27 C O sing 1.34 N N
29 C10 N11 C N sing 1.35 N N
30 C10 O12 C O doub 1.22 N N
31 C1 H1 C H sing 1.08 N N
32 C2 H2 C H sing 1.08 N N
33 C9 H3 C H sing 1.08 N N
34 C19 H4 C H sing 1.08 N N
35 C20 H5 C H sing 1.08 N N
36 C21 H6 C H sing 1.08 N N
37 C24 H7 C H sing 1.09 N N
38 C24 H8 C H sing 1.09 N N
39 C4 H9 C H sing 1.08 N N
40 N11 H10 N H sing 0.97 N N
41 N11 H11 N H sing 0.97 N N
42 C23 H12 C H sing 1.08 N N
43 C25 H13 C H sing 1.09 N N
44 C25 H14 C H sing 1.09 N N
45 O27 H15 O H sing 0.97 N N



AYZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AYZ 5owc Open in New Window Bound ligand 2 1