Chemical Components in the PDB

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U0I : Summary

Code

U0I

One-letter code

X

Molecule name

5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[[2-(trifluoromethyl)phenyl]methyl]-1~{H}-pyrimidine-4-carboxamide

Formula

C22 H20 F3 N3 O5

Formal charge

0

Molecular weight

463.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3C(F)(F)F)O

IUPAC InChI

InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32)

IUPAC InChI key

QUQYRTNVRWIOMG-UHFFFAOYSA-N
U0I

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-01

Last modified at

2022-09-09

Status

Released

Obsoleted

Not Assigned



U0I : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 4.133 -2.793 0.119
2 C04 C C2 N N N 0 3.712 -0.568 -0.492
3 C05 C C3 N N N 0 4.254 0.787 -0.869
4 C12 C C7 N Y N 0 1.473 3.278 -0.306
5 C06 C C4 N Y N 0 3.108 1.732 -1.124
6 C07 C C5 N Y N 0 2.524 2.411 -0.072
7 C08 C C6 N N N 0 3.032 2.206 1.332
8 C13 C C8 N Y N 0 1.006 3.466 -1.594
9 C14 C C9 N Y N 0 1.591 2.787 -2.647
10 C15 C C10 N Y N 0 2.645 1.925 -2.413
11 C17 C C11 N N N 0 1.865 -1.913 -0.113
12 C18 C C12 N N N 0 0.392 -2.054 -0.068
13 C20 C C13 N N N 0 -1.852 -1.138 -0.312
14 C21 C C14 N N N 0 -2.504 0.197 -0.678
15 C22 C C15 N Y N 0 -4.003 0.053 -0.633
16 C23 C C16 N Y N 0 -4.694 -0.337 -1.765
17 C24 C C17 N Y N 0 -6.069 -0.47 -1.729
18 C25 C C18 N Y N 0 -6.759 -0.213 -0.555
19 C27 C C19 N Y N 0 -6.064 0.18 0.585
20 C29 C C20 N N N 0 -5.958 0.832 2.87
21 F10 F F2 N N N 0 2.9 0.858 1.684
22 C30 C C21 N Y N 0 -4.685 0.306 0.543
23 C32 C C22 N N N 0 2.68 -2.995 0.182
24 F09 F F1 N N N 0 2.289 2.994 2.217
25 F11 F F3 N N N 0 4.38 2.575 1.398
26 N03 N N1 N N N 0 4.587 -1.566 -0.221
27 N16 N N2 N N N 0 2.424 -0.734 -0.441
28 N19 N N3 N N N 0 -0.395 -0.999 -0.357
29 O01 O O1 N N N 0 4.905 -3.701 0.371
30 O26 O O2 N N N 0 -8.112 -0.343 -0.517
31 O28 O O3 N N N 0 -6.737 0.433 1.74
32 O31 O O4 N N N 0 -0.107 -3.122 0.228
33 O33 O O5 N N N 0 2.153 -4.199 0.516
34 H1 H H1 N N N 0 4.867 1.172 -0.054
35 H2 H H2 N N N 0 4.86 0.699 -1.77
36 H3 H H3 N N N 0 1.016 3.808 0.516
37 H4 H H4 N N N 0 0.185 4.143 -1.777
38 H5 H H5 N N N 0 1.226 2.934 -3.653
39 H6 H H6 N N N 0 3.105 1.398 -3.236
40 H7 H H7 N N N 0 -2.159 -1.429 0.692
41 H8 H H8 N N N 0 -2.166 -1.903 -1.023
42 H9 H H9 N N N 0 -2.19 0.961 0.033
43 H10 H H10 N N N 0 -2.197 0.487 -1.683
44 H11 H H11 N N N 0 -4.157 -0.538 -2.681
45 H12 H H12 N N N 0 -6.606 -0.774 -2.615
46 H13 H H13 N N N 0 -5.422 1.751 2.636
47 H14 H H14 N N N 0 -6.616 1.002 3.722
48 H15 H H15 N N N 0 -5.244 0.046 3.114
49 H16 H H16 N N N 0 -4.143 0.607 1.427
50 H18 H H18 N N N 0 0.004 -0.147 -0.593
51 H17 H H17 N N N 0 5.542 -1.401 -0.271
52 H19 H H19 N N N 0 -8.416 -1.227 -0.269
53 H20 H H20 N N N 0 2.814 -4.88 0.7



U0I : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.22 N N
2 O33 C32 O C sing 1.36 N N
3 C02 C32 C C sing 1.47 N N
4 C02 N03 C N sing 1.35 N N
5 F11 C08 F C sing 1.4 N N
6 F09 C08 F C sing 1.4 N N
7 C32 C17 C C doub 1.39 N N
8 N03 C04 N C sing 1.35 N N
9 F10 C08 F C sing 1.4 N N
10 C08 C07 C C sing 1.51 N N
11 C17 C18 C C sing 1.48 N N
12 C17 N16 C N sing 1.35 N N
13 O31 C18 O C doub 1.22 N N
14 C04 N16 C N doub 1.3 N N
15 C04 C05 C C sing 1.51 N N
16 C18 N19 C N sing 1.35 N N
17 C05 C06 C C sing 1.51 N N
18 C07 C06 C C doub 1.38 N Y
19 C07 C12 C C sing 1.38 N Y
20 C06 C15 C C sing 1.38 N Y
21 N19 C20 N C sing 1.46 N N
22 C12 C13 C C doub 1.38 N Y
23 C20 C21 C C sing 1.53 N N
24 C15 C14 C C doub 1.38 N Y
25 C23 C24 C C doub 1.38 N Y
26 C23 C22 C C sing 1.38 N Y
27 C13 C14 C C sing 1.38 N Y
28 C24 C25 C C sing 1.39 N Y
29 C21 C22 C C sing 1.51 N N
30 C22 C30 C C doub 1.38 N Y
31 C25 O26 C O sing 1.36 N N
32 C25 C27 C C doub 1.39 N Y
33 C30 C27 C C sing 1.39 N Y
34 C27 O28 C O sing 1.36 N N
35 O28 C29 O C sing 1.43 N N
36 C05 H1 C H sing 1.09 N N
37 C05 H2 C H sing 1.09 N N
38 C12 H3 C H sing 1.08 N N
39 C13 H4 C H sing 1.08 N N
40 C14 H5 C H sing 1.08 N N
41 C15 H6 C H sing 1.08 N N
42 C20 H7 C H sing 1.09 N N
43 C20 H8 C H sing 1.09 N N
44 C21 H9 C H sing 1.09 N N
45 C21 H10 C H sing 1.09 N N
46 C23 H11 C H sing 1.08 N N
47 C24 H12 C H sing 1.08 N N
48 C29 H13 C H sing 1.09 N N
49 C29 H14 C H sing 1.09 N N
50 C29 H15 C H sing 1.09 N N
51 C30 H16 C H sing 1.08 N N
52 N19 H18 N H sing 0.97 N N
53 O26 H19 O H sing 0.97 N N
54 O33 H20 O H sing 0.97 N N
55 N03 H17 N H sing 0.97 N N



U0I : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
U0I 8dvo Open in New Window Bound ligand 1 1
U0I 8e1q Open in New Window Bound ligand 1 1