Chemical Components in the PDB

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19Y : Summary

Code

19Y

One-letter code

X

Molecule name

6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
OpenEye OEToolkits 1.7.6 6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Formula

C15 H14 N4 O2 S

Formal charge

0

Molecular weight

314.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
SMILES CACTVS 3.370 CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O
Canonical SMILES CACTVS 3.370 CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O

IUPAC InChI

InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)

IUPAC InChI key

LEMXQPJEGCAOFY-UHFFFAOYSA-N
19Y

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-13

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned



19Y : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O20 O O20 N N N 0 -2.768 -2.785 -0.152
2 C19 C C19 N N N 0 -3.537 -1.846 -0.167
3 C5 C C5 N Y N 0 -3.036 -0.519 -0.173
4 C1 C C1 N Y N 0 -3.77 0.636 -0.183
5 C21 C C21 N N N 0 -5.275 0.709 -0.191
6 C22 C C22 N N N 0 -5.797 0.617 1.244
7 C4 C C4 N Y N 0 -1.621 -0.108 -0.162
8 C6 C C6 N Y N 0 -0.396 -0.781 -0.144
9 O17 O O17 N N N 0 -0.35 -2.135 -0.134
10 C18 C C18 N N N 0 0.945 -2.74 -0.116
11 N7 N N7 N Y N 0 0.721 -0.064 -0.139
12 C8 C C8 N Y N 0 0.679 1.263 -0.149
13 N9 N N9 N Y N 0 -0.459 1.937 -0.165
14 C3 C C3 N Y N 0 -1.626 1.296 -0.172
15 C14 C C14 N Y N 0 5.091 -1.223 0.391
16 N2 N N2 N Y N 0 -2.936 1.705 -0.185
17 S10 S S10 N N N 0 2.196 2.16 -0.141
18 C11 C C11 N Y N 0 3.337 0.829 0.036
19 C16 C C16 N Y N 0 3.94 0.261 -1.084
20 C15 C C15 N Y N 0 4.831 -0.783 -0.894
21 N13 N N13 N Y N 0 4.504 -0.664 1.431
22 H3 H H3 N N N 0 -5.676 -0.118 -0.777
23 C12 C C12 N Y N 0 3.655 0.335 1.295
24 H1 H H1 N N N 0 -4.603 -2.02 -0.18
25 H2 H H2 N N N 0 -5.591 1.654 -0.632
26 H4 H H4 N N N 0 -5.482 -0.328 1.686
27 H5 H H5 N N N 0 -5.396 1.444 1.831
28 H8 H H8 N N N 0 1.5 -2.435 -1.003
29 H6 H H6 N N N 0 -6.886 0.67 1.239
30 H7 H H7 N N N 0 0.839 -3.825 -0.109
31 H9 H H9 N N N 0 1.482 -2.421 0.777
32 H10 H H10 N N N 0 -3.225 2.631 -0.192
33 H11 H H11 N N N 0 3.717 0.624 -2.077
34 H12 H H12 N N N 0 5.316 -1.248 -1.739
35 H13 H H13 N N N 0 5.785 -2.036 0.545
36 H14 H H14 N N N 0 3.193 0.767 2.171



19Y : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C sing 1.53 N N
2 O20 C19 O C doub 1.21 N N
3 C21 C1 C C sing 1.51 N N
4 C19 C5 C C sing 1.42 N N
5 C1 C5 C C doub 1.37 N Y
6 C1 N2 C N sing 1.36 N Y
7 C5 C4 C C sing 1.47 N Y
8 N2 C3 N C sing 1.37 N Y
9 C4 C3 C C doub 1.4 N Y
10 C4 C6 C C sing 1.4 N Y
11 O17 C6 O C sing 1.35 N N
12 O17 C18 O C sing 1.43 N N
13 C3 N9 C N sing 1.33 N Y
14 C6 N7 C N doub 1.33 N Y
15 N9 C8 N C doub 1.32 N Y
16 N7 C8 N C sing 1.33 N Y
17 C8 S10 C S sing 1.76 N N
18 C12 N13 C N doub 1.32 N Y
19 C12 C11 C C sing 1.39 N Y
20 S10 C11 S C sing 1.76 N N
21 N13 C14 N C sing 1.32 N Y
22 C11 C16 C C doub 1.39 N Y
23 C14 C15 C C doub 1.38 N Y
24 C16 C15 C C sing 1.39 N Y
25 C19 H1 C H sing 1.08 N N
26 C21 H2 C H sing 1.09 N N
27 C21 H3 C H sing 1.09 N N
28 C22 H4 C H sing 1.09 N N
29 C22 H5 C H sing 1.09 N N
30 C22 H6 C H sing 1.09 N N
31 C18 H7 C H sing 1.09 N N
32 C18 H8 C H sing 1.09 N N
33 C18 H9 C H sing 1.09 N N
34 N2 H10 N H sing 0.97 N N
35 C16 H11 C H sing 1.08 N N
36 C15 H12 C H sing 1.08 N N
37 C14 H13 C H sing 1.08 N N
38 C12 H14 C H sing 1.08 N N



19Y : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
19Y 4hxz Open in New Window Bound ligand 2 1
19Y 4hz5 Open in New Window Bound ligand 8 1