Chemical Components in the PDB

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36I : Summary

Code

36I

One-letter code

X

Molecule name

4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine
OpenEye OEToolkits 1.7.6 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine

Formula

C16 H15 N3 O S

Formal charge

0

Molecular weight

297.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c3sccc3nc1c2ccccc2)N4CCOCC4
SMILES CACTVS 3.370 C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4
Canonical SMILES CACTVS 3.370 C1CN(CCO1)c2nc(nc3ccsc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4

IUPAC InChI

InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2

IUPAC InChI key

RBDRSWPTRGNKIG-UHFFFAOYSA-N
36I

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-20

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



36I : 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 N1 N N1 N Y N 0 -1.278 1.653 -0.042
2 C2 C C2 N Y N 0 -1.456 0.351 0.037
3 N3 N N3 N Y N 0 -0.442 -0.499 0.164
4 C4 C C4 N Y N 0 0.807 -0.059 0.216
5 C5 C C5 N Y N 0 1.047 1.324 0.135
6 C6 C C6 N Y N 0 -0.04 2.193 0.003
7 CAA C CAA N Y N 0 0.354 3.539 -0.065
8 CAE C CAE N Y N 0 -2.838 -0.186 -0.017
9 CAF C CAF N Y N 0 -3.921 0.681 -0.149
10 CAG C CAG N Y N 0 -5.204 0.175 -0.199
11 CAH C CAH N Y N 0 1.657 3.762 0.006
12 SAI S SAI N Y N 0 2.539 2.252 0.17
13 CAM C CAM N Y N 0 -3.057 -1.561 0.058
14 CAN C CAN N Y N 0 -4.345 -2.055 0.007
15 CAO C CAO N Y N 0 -5.416 -1.19 -0.118
16 CAP C CAP N N N 0 1.375 -2.335 0.414
17 NAQ N NAQ N N N 0 1.861 -0.949 0.349
18 CAR C CAR N N N 0 2.828 -0.787 -0.746
19 CAS C CAS N N N 0 2.564 -3.277 0.62
20 OAT O OAT N N N 0 3.508 -3.084 -0.437
21 CAU C CAU N N N 0 4.002 -1.745 -0.529
22 HAA H HAA N N N 0 -0.361 4.342 -0.168
23 HAF H HAF N N N 0 -3.757 1.746 -0.211
24 HAG H HAG N N N 0 -6.044 0.846 -0.301
25 HAH H HAH N N N 0 2.115 4.739 -0.032
26 HAM H HAM N N N 0 -2.221 -2.237 0.156
27 HAN H HAN N N N 0 -4.516 -3.12 0.065
28 HAO H HAO N N N 0 -6.422 -1.581 -0.157
29 HAP H HAP N N N 0 0.68 -2.438 1.247
30 HAPA H HAPA N N N 0 0.868 -2.587 -0.517
31 HAR H HAR N N N 0 2.344 -1.014 -1.696
32 HARA H HARA N N N 0 3.194 0.24 -0.76
33 HAS H HAS N N N 0 3.039 -3.06 1.577
34 HASA H HASA N N N 0 2.215 -4.31 0.612
35 HAU H HAU N N N 0 4.694 -1.669 -1.368
36 HAUA H HAUA N N N 0 4.519 -1.484 0.395



36I : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.32 N Y
2 N1 C6 N C sing 1.35 N Y
3 C2 N3 C N sing 1.33 N Y
4 C2 CAE C C sing 1.48 N N
5 N3 C4 N C doub 1.33 N Y
6 C4 C5 C C sing 1.41 N Y
7 C4 NAQ C N sing 1.39 N N
8 C5 C6 C C doub 1.4 N Y
9 C5 SAI C S sing 1.76 N Y
10 C6 CAA C C sing 1.4 N Y
11 CAA CAH C C doub 1.32 N Y
12 CAE CAF C C doub 1.39 N Y
13 CAE CAM C C sing 1.39 N Y
14 CAF CAG C C sing 1.38 N Y
15 CAG CAO C C doub 1.38 N Y
16 CAH SAI C S sing 1.76 N Y
17 CAM CAN C C doub 1.38 N Y
18 CAN CAO C C sing 1.38 N Y
19 CAP NAQ C N sing 1.47 N N
20 CAP CAS C C sing 1.53 N N
21 NAQ CAR N C sing 1.47 N N
22 CAR CAU C C sing 1.53 N N
23 CAS OAT C O sing 1.43 N N
24 OAT CAU O C sing 1.43 N N
25 CAA HAA C H sing 1.08 N N
26 CAF HAF C H sing 1.08 N N
27 CAG HAG C H sing 1.08 N N
28 CAH HAH C H sing 1.08 N N
29 CAM HAM C H sing 1.08 N N
30 CAN HAN C H sing 1.08 N N
31 CAO HAO C H sing 1.08 N N
32 CAP HAP C H sing 1.09 N N
33 CAP HAPA C H sing 1.09 N N
34 CAR HAR C H sing 1.09 N N
35 CAR HARA C H sing 1.09 N N
36 CAS HAS C H sing 1.09 N N
37 CAS HASA C H sing 1.09 N N
38 CAU HAU C H sing 1.09 N N
39 CAU HAUA C H sing 1.09 N N



36I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
36I 4bny Open in New Window Bound ligand 2 1