Chemical Components in the PDB

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ULZ : Summary

Code

ULZ

One-letter code

X

Molecule name

4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine

Formula

C18 H19 Br N4 O

Formal charge

0

Molecular weight

387.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4
Canonical SMILES CACTVS 3.385 Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1Br)c(c[nH]2)CCc3ccnc(n3)N4CCOCC4

IUPAC InChI

InChI=1S/C18H19BrN4O/c19-14-2-4-17-16(11-14)13(12-21-17)1-3-15-5-6-20-18(22-15)23-7-9-24-10-8-23/h2,4-6,11-12,21H,1,3,7-10H2

IUPAC InChI key

LPEIQZYVQYBIQO-UHFFFAOYSA-N
ULZ

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-02

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned



ULZ : 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 C7 C C1 N N N 0 -0.161 0.991 0.038
2 C9 C C2 N Y N 0 -1.766 -0.508 1.19
3 N1 N N1 N Y N 0 2.488 3.491 0.574
4 C2 C C3 N Y N 0 5.227 1.017 -0.011
5 N2 N N2 N Y N 0 -4.029 -1.936 0.87
6 C10 C C4 N Y N 0 -1.778 -1.861 1.494
7 C4 C C5 N Y N 0 3.307 2.413 0.323
8 N3 N N3 N N N 0 -5.123 -0.012 0.122
9 C6 C C6 N Y N 0 1.1 1.799 0.207
10 C1 C C7 N Y N 0 4.404 -0.076 -0.251
11 C11 C C8 N Y N 0 -2.957 -2.568 1.319
12 C12 C C9 N Y N 0 -3.983 -0.642 0.589
13 C13 C C10 N N N 0 -4.872 0.642 -1.171
14 C14 C C11 N N N 0 -6.139 1.375 -1.62
15 C15 C C12 N N N 0 -7.497 -0.209 -0.443
16 C16 C C13 N N N 0 -6.244 -0.958 0.019
17 C17 C C14 N Y N 0 2.474 1.306 0.083
18 C18 C C15 N Y N 0 3.035 0.061 -0.208
19 C3 C C16 N Y N 0 4.688 2.253 0.273
20 C5 C C17 N Y N 0 1.177 3.105 0.507
21 C8 C C18 N N N 0 -0.505 0.299 1.359
22 N4 N N4 N Y N 0 -2.872 0.063 0.746
23 O1 O O1 N N N 0 -7.224 0.445 -1.686
24 BR1 BR BR1 N N N 0 5.17 -1.761 -0.638
25 H5 H H1 N N N 0 -0.979 1.65 -0.25
26 H6 H H2 N N N 0 -0.01 0.239 -0.736
27 H3 H H3 N N N 0 2.794 4.39 0.773
28 H1 H H4 N N N 0 6.299 0.898 -0.049
29 H9 H H5 N N N 0 -0.888 -2.353 1.858
30 H10 H H6 N N N 0 -3.0 -3.623 1.546
31 H11 H H7 N N N 0 -4.056 1.357 -1.065
32 H12 H H8 N N N 0 -4.604 -0.111 -1.912
33 H14 H H9 N N N 0 -6.377 2.163 -0.906
34 H13 H H10 N N N 0 -5.975 1.813 -2.605
35 H16 H H11 N N N 0 -8.315 -0.916 -0.577
36 H15 H H12 N N N 0 -7.775 0.533 0.305
37 H18 H H13 N N N 0 -5.997 -1.736 -0.704
38 H17 H H14 N N N 0 -6.429 -1.411 0.993
39 H19 H H15 N N N 0 2.398 -0.79 -0.398
40 H2 H H16 N N N 0 5.337 3.096 0.458
41 H4 H H17 N N N 0 0.33 3.756 0.664
42 H8 H H18 N N N 0 0.313 -0.36 1.648
43 H7 H H19 N N N 0 -0.656 1.051 2.134



ULZ : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C8 C C sing 1.53 N N
2 C7 C6 C C sing 1.51 N N
3 C10 C11 C C doub 1.39 N Y
4 C10 C9 C C sing 1.39 N Y
5 BR1 C1 BR C sing 1.89 N N
6 C11 N2 C N sing 1.32 N Y
7 C18 C17 C C doub 1.4 N Y
8 C18 C1 C C sing 1.38 N Y
9 C8 C9 C C sing 1.51 N N
10 C6 C17 C C sing 1.47 N Y
11 C6 C5 C C doub 1.34 N Y
12 C9 N4 C N doub 1.32 N Y
13 C17 C4 C C sing 1.41 N Y
14 C1 C2 C C doub 1.39 N Y
15 C5 N1 C N sing 1.37 N Y
16 N2 C12 N C doub 1.32 N Y
17 C4 N1 C N sing 1.38 N Y
18 C4 C3 C C doub 1.39 N Y
19 N4 C12 N C sing 1.33 N Y
20 C2 C3 C C sing 1.38 N Y
21 C12 N3 C N sing 1.38 N N
22 N3 C16 N C sing 1.47 N N
23 N3 C13 N C sing 1.47 N N
24 C16 C15 C C sing 1.53 N N
25 C13 C14 C C sing 1.53 N N
26 C15 O1 C O sing 1.43 N N
27 C14 O1 C O sing 1.43 N N
28 C7 H5 C H sing 1.09 N N
29 C7 H6 C H sing 1.09 N N
30 N1 H3 N H sing 0.97 N N
31 C2 H1 C H sing 1.08 N N
32 C10 H9 C H sing 1.08 N N
33 C11 H10 C H sing 1.08 N N
34 C13 H11 C H sing 1.09 N N
35 C13 H12 C H sing 1.09 N N
36 C14 H14 C H sing 1.09 N N
37 C14 H13 C H sing 1.09 N N
38 C15 H16 C H sing 1.09 N N
39 C15 H15 C H sing 1.09 N N
40 C16 H18 C H sing 1.09 N N
41 C16 H17 C H sing 1.09 N N
42 C18 H19 C H sing 1.08 N N
43 C3 H2 C H sing 1.08 N N
44 C5 H4 C H sing 1.08 N N
45 C8 H8 C H sing 1.09 N N
46 C8 H7 C H sing 1.09 N N



ULZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ULZ 7nqo Open in New Window Bound ligand 1 1