Chemical Components in the PDB

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1UI : Summary

Code

1UI

One-letter code

X

Molecule name

4-[(3S)-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-~{N}-[[3-fluoranyl-5-(5-methoxypyridin-3-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

Formula

C28 H26 F N5 O3

Formal charge

0

Molecular weight

499.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C5CC5)C4=O)c2
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CCC(C4=O)(C#N)C5CC5
Canonical SMILES CACTVS 3.385 COc1cncc(c1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C5CC5)C4=O)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cc(cnc3)OC)N4CC[C@@](C4=O)(C#N)C5CC5

IUPAC InChI

InChI=1S/C28H26FN5O3/c1-17-7-23(34-6-5-28(16-30,27(34)36)21-3-4-21)12-25(33-17)26(35)32-13-18-8-19(10-22(29)9-18)20-11-24(37-2)15-31-14-20/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,32,35)/t28-/m1/s1

IUPAC InChI key

RXELMDABJFGOHE-MUUNZHRXSA-N
1UI

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-08

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



1UI : Atoms of Molecule

Total Number of Atoms: 63
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 0.735 1.735 2.158
2 C24 C C1 N N N 0 8.15 -2.797 -0.044
3 O2 O O2 N N N 0 6.06 -0.884 -1.555
4 C23 C C2 N N N 0 7.857 -1.65 0.925
5 C22 C C3 N N N 0 8.544 0.2 -0.553
6 N2 N N1 N Y N 0 1.23 0.26 -1.003
7 C12 C C4 N N N 0 0.464 1.303 1.055
8 C5 C C5 N Y N 0 -7.293 -0.621 -0.32
9 C2 C C6 N Y N 0 -7.6 -2.777 0.677
10 C1 C C7 N Y N 0 -8.066 -1.762 -0.147
11 C C C8 N N N 0 -9.999 -3.088 -0.549
12 N1 N N2 N N N 0 -0.807 1.342 0.609
13 N N N3 N Y N 0 -6.44 -2.67 1.294
14 C3 C C9 N Y N 0 -5.67 -1.611 1.15
15 C4 C C10 N Y N 0 -6.068 -0.546 0.345
16 C6 C C11 N Y N 0 -5.202 0.65 0.196
17 C7 C C12 N Y N 0 -5.608 1.71 -0.611
18 C8 C C13 N Y N 0 -4.797 2.822 -0.746
19 C25 C C14 N N N 0 6.859 -2.8 0.776
20 C26 C C15 N N N 0 6.172 -0.411 -0.444
21 C27 C C16 N Y N 0 -3.983 0.719 0.867
22 C9 C C17 N Y N 0 -3.584 2.882 -0.08
23 C10 C C18 N Y N 0 -3.18 1.833 0.726
24 C11 C C19 N N N 0 -1.862 1.907 1.453
25 C13 C C20 N Y N 0 1.532 0.731 0.201
26 C14 C C21 N Y N 0 2.841 0.693 0.669
27 C15 C C22 N Y N 0 3.834 0.152 -0.147
28 C18 C C25 N N N 0 1.743 -0.777 -3.152
29 C16 C C23 N Y N 0 3.468 -0.33 -1.403
30 C17 C C24 N Y N 0 2.144 -0.257 -1.796
31 H1 H H1 N N N 0 8.068 -2.588 -1.111
32 O O O3 N N N 0 -9.264 -1.884 -0.778
33 C19 C C26 N N N 0 5.63 0.579 1.586
34 C20 C C27 N N N 0 7.163 0.725 1.441
35 C21 C C28 S N N 0 7.471 -0.298 0.323
36 F F F1 N N N 0 -5.188 3.852 -1.528
37 N3 N N4 N N N 0 5.16 0.095 0.282
38 N4 N N5 N N N 0 9.373 0.584 -1.228
39 H2 H H2 N N N 0 8.927 -3.508 0.237
40 H3 H H3 N N N 0 8.441 -1.606 1.844
41 H4 H H4 N N N 0 -7.629 0.185 -0.955
42 H5 H H5 N N N 0 -8.197 -3.667 0.815
43 H6 H H6 N N N 0 -10.933 -3.056 -1.11
44 H7 H H7 N N N 0 -9.407 -3.942 -0.877
45 H8 H H8 N N N 0 -10.217 -3.184 0.515
46 H9 H H9 N N N 0 -1.023 0.997 -0.272
47 H10 H H10 N N N 0 -4.726 -1.562 1.673
48 H11 H H11 N N N 0 -6.553 1.664 -1.131
49 H12 H H12 N N N 0 5.927 -2.593 0.249
50 H13 H H13 N N N 0 6.786 -3.513 1.597
51 H14 H H14 N N N 0 -3.666 -0.099 1.498
52 H15 H H15 N N N 0 -2.953 3.752 -0.187
53 H16 H H16 N N N 0 -1.927 1.34 2.382
54 H17 H H17 N N N 0 -1.63 2.948 1.678
55 H18 H H18 N N N 0 3.086 1.077 1.648
56 H19 H H19 N N N 0 4.211 -0.756 -2.061
57 H20 H H20 N N N 0 1.475 -1.83 -3.073
58 H21 H H21 N N N 0 0.887 -0.211 -3.52
59 H22 H H22 N N N 0 2.577 -0.666 -3.845
60 H23 H H23 N N N 0 5.386 -0.141 2.366
61 H24 H H24 N N N 0 5.182 1.547 1.812
62 H25 H H25 N N N 0 7.432 1.736 1.137
63 H26 H H26 N N N 0 7.67 0.45 2.366



1UI : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 C25 C C sing 1.53 N N
2 C24 C23 C C sing 1.53 N N
3 C25 C23 C C sing 1.53 N N
4 C23 C21 C C sing 1.53 N N
5 C21 C22 C C sing 1.47 N N
6 C21 C20 C C sing 1.55 N N
7 C21 C26 C C sing 1.51 N N
8 C22 N4 C N trip 1.14 N N
9 C20 C19 C C sing 1.55 N N
10 C19 N3 C N sing 1.47 N N
11 C26 N3 C N sing 1.34 N N
12 C26 O2 C O doub 1.21 N N
13 N3 C15 N C sing 1.39 N N
14 C15 C14 C C doub 1.39 N Y
15 C15 C16 C C sing 1.39 N Y
16 C14 C13 C C sing 1.39 N Y
17 O1 C12 O C doub 1.22 N N
18 C16 C17 C C doub 1.38 N Y
19 C13 C12 C C sing 1.48 N N
20 C13 N2 C N doub 1.33 N Y
21 C12 N1 C N sing 1.35 N N
22 N1 C11 N C sing 1.46 N N
23 C17 N2 C N sing 1.32 N Y
24 C17 C18 C C sing 1.51 N N
25 C11 C10 C C sing 1.51 N N
26 C10 C27 C C doub 1.38 N Y
27 C10 C9 C C sing 1.38 N Y
28 C27 C6 C C sing 1.39 N Y
29 C9 C8 C C doub 1.39 N Y
30 C3 N C N doub 1.32 N Y
31 C3 C4 C C sing 1.39 N Y
32 N C2 N C sing 1.32 N Y
33 C6 C4 C C sing 1.48 N N
34 C6 C7 C C doub 1.39 N Y
35 C8 C7 C C sing 1.38 N Y
36 C8 F C F sing 1.35 N N
37 C4 C5 C C doub 1.4 N Y
38 C2 C1 C C doub 1.39 N Y
39 C5 C1 C C sing 1.39 N Y
40 C1 O C O sing 1.36 N N
41 O C O C sing 1.43 N N
42 C24 H1 C H sing 1.09 N N
43 C24 H2 C H sing 1.09 N N
44 C23 H3 C H sing 1.09 N N
45 C5 H4 C H sing 1.08 N N
46 C2 H5 C H sing 1.08 N N
47 C H6 C H sing 1.09 N N
48 C H7 C H sing 1.09 N N
49 C H8 C H sing 1.09 N N
50 N1 H9 N H sing 0.97 N N
51 C3 H10 C H sing 1.08 N N
52 C7 H11 C H sing 1.08 N N
53 C25 H12 C H sing 1.09 N N
54 C25 H13 C H sing 1.09 N N
55 C27 H14 C H sing 1.08 N N
56 C9 H15 C H sing 1.08 N N
57 C11 H16 C H sing 1.09 N N
58 C11 H17 C H sing 1.09 N N
59 C14 H18 C H sing 1.08 N N
60 C16 H19 C H sing 1.08 N N
61 C18 H20 C H sing 1.09 N N
62 C18 H21 C H sing 1.09 N N
63 C18 H22 C H sing 1.09 N N
64 C19 H23 C H sing 1.09 N N
65 C19 H24 C H sing 1.09 N N
66 C20 H25 C H sing 1.09 N N
67 C20 H26 C H sing 1.09 N N



1UI : Used in PDB Entries

Total Number of PDB Entries: 5
Ligand Code PDB Entry ID Type Total Distinct
1UI 7f99 Open in New Window Bound ligand 2 1
1UI 7f9c Open in New Window Bound ligand 2 1
1UI 7f9d Open in New Window Bound ligand 2 1
1UI 7fak Open in New Window Bound ligand 1 1
1UI 7vc2 Open in New Window Bound ligand 2 1