Chemical Components in the PDB

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AJZ : Summary

Code

AJZ

One-letter code

X

Molecule name

3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 3-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

Formula

C16 H15 N3 O2 S

Formal charge

0

Molecular weight

313.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES CACTVS 3.352 Oc1cccc(c1)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)O)c2nc3ccsc3c(n2)N4CCOCC4

IUPAC InChI

InChI=1S/C16H15N3O2S/c20-12-3-1-2-11(10-12)15-17-13-4-9-22-14(13)16(18-15)19-5-7-21-8-6-19/h1-4,9-10,20H,5-8H2

IUPAC InChI key

XXLAEKOWCYJOKK-UHFFFAOYSA-N
AJZ

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



AJZ : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -0.092 -0.558 -0.182
2 C2 C C2 N Y N 0 -1.151 0.237 -0.071
3 N3 N N3 N Y N 0 -1.042 1.548 0.004
4 C4 C C4 N Y N 0 0.167 2.149 -0.028
5 C5 C C5 N Y N 0 1.301 1.341 -0.145
6 C6 C C6 N Y N 0 1.134 -0.054 -0.222
7 OAA O OAA N N N 0 -5.993 0.648 0.233
8 CAB C CAB N Y N 0 -3.907 -2.321 -0.073
9 CAC C CAC N Y N 0 1.805 3.814 -0.019
10 CAD C CAD N Y N 0 -5.026 -1.518 0.041
11 CAH C CAH N N N 0 3.06 -3.178 -0.588
12 CAE C CAE N Y N 0 -2.648 -1.756 -0.11
13 CAF C CAF N Y N 0 0.51 3.554 0.04
14 CAG C CAG N Y N 0 -3.631 0.437 0.084
15 CAI C CAI N N N 0 4.403 -1.568 0.569
16 CAJ C CAJ N N N 0 1.821 -2.298 -0.401
17 CAK C CAK N N N 0 3.178 -0.671 0.768
18 OAN O OAN N N N 0 3.98 -2.931 0.478
19 SAO S SAO N Y N 0 2.745 2.341 -0.166
20 CAP C CAP N Y N 0 -4.89 -0.138 0.121
21 CAQ C CAQ N Y N 0 -2.503 -0.372 -0.031
22 HAE H HAE N N N 0 -1.776 -2.387 -0.199
23 NAV N NAV N N N 0 2.234 -0.888 -0.338
24 HOAA H HOAA N N N 0 -6.262 0.82 1.146
25 HAB H HAB N N N 0 -4.018 -3.394 -0.13
26 HAC H HAC N N N 0 2.23 4.807 0.018
27 HAD H HAD N N N 0 -6.009 -1.964 0.07
28 HAF H HAF N N N 0 -0.236 4.33 0.131
29 HAG H HAG N N N 0 -3.523 1.51 0.146
30 HAH H HAH N N N 0 2.765 -4.227 -0.579
31 HAHA H HAHA N N N 0 3.534 -2.941 -1.541
32 HAI H HAI N N N 0 4.917 -1.284 -0.349
33 HAIA H HAIA N N N 0 5.08 -1.452 1.416
34 HAJ H HAJ N N N 0 1.143 -2.441 -1.242
35 HAJA H HAJA N N N 0 1.317 -2.572 0.525
36 HAK H HAK N N N 0 2.695 -0.919 1.713
37 HAKA H HAKA N N N 0 3.49 0.373 0.781



AJZ : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.33 N Y
2 N1 C6 N C sing 1.33 N Y
3 C2 N3 C N sing 1.32 N Y
4 C2 CAQ C C sing 1.48 N Y
5 N3 C4 N C doub 1.35 N Y
6 C4 C5 C C sing 1.4 N Y
7 C4 CAF C C sing 1.45 N Y
8 C5 C6 C C doub 1.41 N Y
9 C5 SAO C S sing 1.76 N Y
10 C6 NAV C N sing 1.39 N N
11 OAA CAP O C sing 1.36 N N
12 CAB CAD C C doub 1.38 N Y
13 CAB CAE C C sing 1.38 N Y
14 CAC CAF C C doub 1.32 N Y
15 CAC SAO C S sing 1.75 N Y
16 CAD CAP C C sing 1.39 N Y
17 CAE CAQ C C doub 1.39 N Y
18 CAG CAP C C doub 1.38 N Y
19 CAG CAQ C C sing 1.39 N Y
20 CAH CAJ C C sing 1.53 N N
21 CAH OAN C O sing 1.43 N N
22 CAI CAK C C sing 1.53 N N
23 CAI OAN C O sing 1.43 N N
24 CAJ NAV C N sing 1.47 N N
25 CAK NAV C N sing 1.47 N N
26 OAA HOAA O H sing 0.97 N N
27 CAB HAB C H sing 1.08 N N
28 CAC HAC C H sing 1.08 N N
29 CAD HAD C H sing 1.08 N N
30 CAE HAE C H sing 1.08 N N
31 CAF HAF C H sing 1.08 N N
32 CAG HAG C H sing 1.08 N N
33 CAH HAH C H sing 1.09 N N
34 CAH HAHA C H sing 1.09 N N
35 CAI HAI C H sing 1.09 N N
36 CAI HAIA C H sing 1.09 N N
37 CAJ HAJ C H sing 1.09 N N
38 CAJ HAJA C H sing 1.09 N N
39 CAK HAK C H sing 1.09 N N
40 CAK HAKA C H sing 1.09 N N



AJZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
AJZ 3ls8 Open in New Window Bound ligand 2 1