Chemical Components in the PDB

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0YO : Summary

Code

0YO

One-letter code

X

Molecule name

2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
OpenEye OEToolkits 1.7.6 2-(5-methoxy-2-quinolin-3-yl-pyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Formula

C21 H17 N5 O2

Formal charge

0

Molecular weight

371.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1cc(nc1CCN2)c3nc(ncc3OC)c4cc5ccccc5nc4
SMILES CACTVS 3.370 COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
SMILES OpenEye OEToolkits 1.7.6 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4
Canonical SMILES CACTVS 3.370 COc1cnc(nc1c2[nH]c3CCNC(=O)c3c2)c4cnc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cnc(nc1c2cc3c([nH]2)CCNC3=O)c4cc5ccccc5nc4

IUPAC InChI

InChI=1S/C21H17N5O2/c1-28-18-11-24-20(13-8-12-4-2-3-5-15(12)23-10-13)26-19(18)17-9-14-16(25-17)6-7-22-21(14)27/h2-5,8-11,25H,6-7H2,1H3,(H,22,27)

IUPAC InChI key

CIUATZJWGJGLPW-UHFFFAOYSA-N
0YO

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-11

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned



0YO : Atoms of Molecule

Total Number of Atoms: 45
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 -1.375 0.91 0.046
2 C10 C C10 N Y N 0 -6.018 -2.272 -0.197
3 C11 C C11 N Y N 0 -7.248 -1.694 -0.124
4 C12 C C12 N Y N 0 -7.388 -0.314 0.011
5 C13 C C13 N Y N 0 -6.295 0.495 0.074
6 C14 C C14 N Y N 0 2.232 0.284 -0.078
7 C15 C C15 N Y N 0 2.515 -0.95 0.432
8 C16 C C16 N Y N 0 4.347 -0.121 -0.579
9 C17 C C17 N Y N 0 3.853 -1.219 0.119
10 C18 C C18 N N N 0 4.714 -2.381 0.403
11 C19 C C19 N N N 0 6.635 -0.922 -0.112
12 C2 C C2 N Y N 0 -0.371 2.979 0.231
13 C20 C C20 N N N 0 5.774 -0.087 -1.064
14 C21 C C21 N N N 0 1.861 4.53 0.349
15 C3 C C3 N Y N 0 0.876 2.375 0.155
16 C4 C C4 N Y N 0 0.932 0.977 0.014
17 C5 C C5 N Y N 0 -2.622 0.111 -0.014
18 C6 C C6 N Y N 0 -2.561 -1.285 -0.15
19 C7 C C7 N Y N 0 -3.858 0.737 0.064
20 C8 C C8 N Y N 0 -5.009 -0.067 0.0020
21 C9 C C9 N Y N 0 -4.865 -1.47 -0.136
22 H1 H H1 N N N 0 -0.453 4.051 0.336
23 H10 H H10 N N N 0 6.13 0.943 -1.069
24 H11 H H11 N N N 0 1.324 4.748 1.272
25 H12 H H12 N N N 0 2.843 5.0 0.381
26 H13 H H13 N N N 0 1.298 4.919 -0.499
27 H14 H H14 N N N 0 3.434 1.63 -1.143
28 H15 H H15 N N N 0 -1.597 -1.767 -0.211
29 H16 H H16 N N N 0 6.776 -0.368 0.816
30 H17 H H17 N N N 0 6.622 -2.991 0.261
31 H2 H H2 N N N 0 -3.933 1.81 0.165
32 H3 H H3 N N N 0 -5.928 -3.343 -0.303
33 H4 H H4 N N N 0 -8.13 -2.315 -0.172
34 H5 H H5 N N N 0 -8.376 0.119 0.066
35 H6 H H6 N N N 0 -6.416 1.564 0.179
36 H7 H H7 N N N 0 1.838 -1.595 0.973
37 H8 H H8 N N N 0 7.609 -1.084 -0.573
38 H9 H H9 N N N 0 5.834 -0.502 -2.07
39 N1 N N1 N Y N 0 -1.459 2.228 0.174
40 N2 N N2 N Y N 0 -0.207 0.289 -0.036
41 N3 N N3 N Y N 0 -3.646 -2.016 -0.206
42 N4 N N4 N Y N 0 3.364 0.772 -0.697
43 N5 N N5 N N N 0 6.042 -2.216 0.199
44 O1 O O1 N N N 0 4.255 -3.434 0.8
45 O2 O O2 N N N 0 2.013 3.115 0.211



0YO : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 N5 C N sing 1.46 N N
2 C19 C20 C C sing 1.53 N N
3 N5 C18 N C sing 1.35 N N
4 C20 C16 C C sing 1.51 N N
5 C18 O1 C O doub 1.22 N N
6 C18 C17 C C sing 1.47 N N
7 C16 C17 C C doub 1.39 N Y
8 C16 N4 C N sing 1.33 N Y
9 C17 C15 C C sing 1.4 N Y
10 N4 C14 N C sing 1.38 N Y
11 C15 C14 C C doub 1.36 N Y
12 C14 C4 C C sing 1.48 N N
13 C13 C12 C C doub 1.36 N Y
14 C13 C8 C C sing 1.41 N Y
15 C4 N2 C N doub 1.33 N Y
16 C4 C3 C C sing 1.41 N Y
17 N2 C1 N C sing 1.33 N Y
18 C12 C11 C C sing 1.39 N Y
19 C7 C8 C C doub 1.41 N Y
20 C7 C5 C C sing 1.39 N Y
21 C8 C9 C C sing 1.42 N Y
22 O2 C3 O C sing 1.36 N N
23 O2 C21 O C sing 1.43 N N
24 C3 C2 C C doub 1.39 N Y
25 C1 C5 C C sing 1.48 N N
26 C1 N1 C N doub 1.33 N Y
27 C11 C10 C C doub 1.36 N Y
28 C5 C6 C C doub 1.4 N Y
29 C9 C10 C C sing 1.41 N Y
30 C9 N3 C N doub 1.34 N Y
31 C2 N1 C N sing 1.32 N Y
32 C6 N3 C N sing 1.31 N Y
33 C2 H1 C H sing 1.08 N N
34 C7 H2 C H sing 1.08 N N
35 C10 H3 C H sing 1.08 N N
36 C11 H4 C H sing 1.08 N N
37 C12 H5 C H sing 1.08 N N
38 C13 H6 C H sing 1.08 N N
39 C15 H7 C H sing 1.08 N N
40 C19 H8 C H sing 1.09 N N
41 C20 H9 C H sing 1.09 N N
42 C20 H10 C H sing 1.09 N N
43 C21 H11 C H sing 1.09 N N
44 C21 H12 C H sing 1.09 N N
45 C21 H13 C H sing 1.09 N N
46 N4 H14 N H sing 0.97 N N
47 C6 H15 C H sing 1.08 N N
48 C19 H16 C H sing 1.09 N N
49 N5 H17 N H sing 0.97 N N



0YO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0YO 4hgl Open in New Window Bound ligand 1 1