Chemical Components in the PDB

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29T : Summary

Code

29T

One-letter code

X

Molecule name

8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile
OpenEye OEToolkits 1.7.6 8-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]indolizine-2-carbonitrile

Formula

C21 H16 N4 O4

Formal charge

0

Molecular weight

388.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc4cc3n(cccc3Oc2ccccc2OCCN1C=CC(=O)NC1=O)c4
SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N
Canonical SMILES CACTVS 3.385 O=C1NC(=O)N(CCOc2ccccc2Oc3cccn4cc(cc34)C#N)C=C1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cccn4c3cc(c4)C#N

IUPAC InChI

InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)

IUPAC InChI key

UUVBMMWJHPNLHN-UHFFFAOYSA-N
29T

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-13

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned



29T : 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 C00 C C00 N Y N 0 0.564 2.979 -1.648
2 C01 C C01 N Y N 0 -0.589 3.397 -2.286
3 C02 C C02 N Y N 0 -1.826 2.988 -1.823
4 C03 C C03 N Y N 0 -1.916 2.16 -0.72
5 C04 C C04 N Y N 0 -0.764 1.738 -0.075
6 C05 C C05 N Y N 0 0.481 2.149 -0.541
7 C0C C C0C N Y N 0 -2.076 0.451 1.357
8 C0D C C0D N N N 0 2.858 2.19 -0.453
9 C0E C C0E N N N 0 4.011 1.622 0.376
10 C0K C C0K N N N 0 3.338 -0.602 1.091
11 C0N C C0N N N N 0 4.068 -2.544 0.017
12 C0O C C0O N N N 0 4.812 -1.75 -0.889
13 C0P C C0P N N N 0 4.78 -0.406 -0.764
14 C0V C C0V N Y N 0 -2.759 -0.459 0.513
15 C0X C C0X N Y N 0 -4.572 -0.515 2.059
16 C0Y C C0Y N Y N 0 -3.931 0.349 2.868
17 C0Z C C0Z N Y N 0 -2.661 0.847 2.523
18 C10 C C10 N Y N 0 -2.422 -1.024 -0.7
19 C11 C C11 N Y N 0 -4.452 -1.774 -0.086
20 C14 C C14 N Y N 0 -3.494 -1.861 -1.077
21 C16 C C16 N N N 0 -3.575 -2.653 -2.268
22 H1 H H1 N N N 0 -1.509 -0.861 -1.253
23 H10 H H10 N N N 0 2.953 1.853 -1.486
24 H11 H H11 N N N 0 2.889 3.279 -0.421
25 H12 H H12 N N N 0 4.953 2.04 0.022
26 H13 H H13 N N N 0 3.868 1.884 1.424
27 H14 H H14 N N N 0 2.836 -2.481 1.61
28 H15 H H15 N N N 0 5.395 -2.214 -1.671
29 H16 H H16 N N N 0 5.338 0.216 -1.448
30 H2 H H2 N N N 0 -5.397 -2.296 -0.075
31 H3 H H3 N N N 0 1.529 3.296 -2.014
32 H4 H H4 N N N 0 -0.523 4.044 -3.148
33 H5 H H5 N N N 0 -2.725 3.317 -2.324
34 H6 H H6 N N N 0 -2.884 1.843 -0.36
35 H7 H H7 N N N 0 -5.547 -0.886 2.341
36 H8 H H8 N N N 0 -4.396 0.662 3.791
37 H9 H H9 N N N 0 -2.154 1.539 3.178
38 N0H N N0H N N N 0 4.041 0.164 0.237
39 N0M N N0M N N N 0 3.348 -1.944 0.986
40 N0W N N0W N Y N 0 -4.002 -0.93 0.878
41 N19 N N19 N N N 0 -3.638 -3.281 -3.212
42 O0A O O0A N N N 0 -0.85 0.923 1.01
43 O0B O O0B N N N 0 1.615 1.733 0.084
44 O0Q O O0Q N N N 0 2.685 -0.074 1.97
45 O0S O O0S N N N 0 4.078 -3.758 -0.078



29T : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C00 C C doub 1.38 N Y
2 C01 C02 C C sing 1.38 N Y
3 C00 C05 C C sing 1.39 N Y
4 C02 C03 C C doub 1.38 N Y
5 O0Q C0K O C doub 1.22 N N
6 C0D O0B C O sing 1.43 N N
7 C0D C0E C C sing 1.53 N N
8 C05 O0B C O sing 1.36 N N
9 C05 C04 C C doub 1.39 N Y
10 C03 C04 C C sing 1.39 N Y
11 C0K N0M C N sing 1.35 N N
12 C0K N0H C N sing 1.35 N N
13 C0E N0H C N sing 1.46 N N
14 C04 O0A C O sing 1.36 N N
15 N0M C0N N C sing 1.35 N N
16 N0H C0P N C sing 1.37 N N
17 O0A C0C O C sing 1.36 N N
18 C0N O0S C O doub 1.22 N N
19 C0N C0O C C sing 1.42 N N
20 C0P C0O C C doub 1.35 N N
21 C0Z C0C C C doub 1.36 N Y
22 C0Z C0Y C C sing 1.41 N Y
23 C0C C0V C C sing 1.42 N Y
24 C0Y C0X C C doub 1.35 N Y
25 C0V N0W C N sing 1.38 N Y
26 C0V C10 C C doub 1.38 N Y
27 C0X N0W C N sing 1.38 N Y
28 N0W C11 N C sing 1.36 N Y
29 C10 C14 C C sing 1.41 N Y
30 C11 C14 C C doub 1.38 N Y
31 C14 C16 C C sing 1.43 N N
32 C16 N19 C N trip 1.14 N N
33 C10 H1 C H sing 1.08 N N
34 C11 H2 C H sing 1.08 N N
35 C00 H3 C H sing 1.08 N N
36 C01 H4 C H sing 1.08 N N
37 C02 H5 C H sing 1.08 N N
38 C03 H6 C H sing 1.08 N N
39 C0X H7 C H sing 1.08 N N
40 C0Y H8 C H sing 1.08 N N
41 C0Z H9 C H sing 1.08 N N
42 C0D H10 C H sing 1.09 N N
43 C0D H11 C H sing 1.09 N N
44 C0E H12 C H sing 1.09 N N
45 C0E H13 C H sing 1.09 N N
46 N0M H14 N H sing 0.97 N N
47 C0O H15 C H sing 1.08 N N
48 C0P H16 C H sing 1.08 N N



29T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
29T 4mfb Open in New Window Bound ligand 1 1