Chemical Components in the PDB

pdbe.org/chem
spacer

0SW : Summary

Code

0SW

One-letter code

X

Molecule name

N-(2-phenylethyl)quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-phenylethyl)quinazolin-4-amine
OpenEye OEToolkits 1.7.6 N-(2-phenylethyl)quinazolin-4-amine

Formula

C16 H15 N3

Formal charge

0

Molecular weight

249.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1c(cccc1)c(nc2)NCCc3ccccc3
SMILES CACTVS 3.370 C(Cc1ccccc1)Nc2ncnc3ccccc23
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2c3ccccc3ncn2
Canonical SMILES CACTVS 3.370 C(Cc1ccccc1)Nc2ncnc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCNc2c3ccccc3ncn2

IUPAC InChI

InChI=1S/C16H15N3/c1-2-6-13(7-3-1)10-11-17-16-14-8-4-5-9-15(14)18-12-19-16/h1-9,12H,10-11H2,(H,17,18,19)

IUPAC InChI key

YKOSADJQCBRMRR-UHFFFAOYSA-N
0SW

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-24

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned



0SW : Atoms of Molecule

Total Number of Atoms: 34
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 -3.729 -0.681 -0.0010
2 C10 C C10 N Y N 0 -1.333 -0.275 0.0040
3 C12 C C12 N N N 0 1.113 0.016 0.0020
4 C13 C C13 N N N 0 2.13 1.159 0.0070
5 C14 C C14 N Y N 0 3.525 0.589 0.0020
6 C15 C C15 N Y N 0 5.441 -0.195 -1.201
7 C16 C C16 N Y N 0 6.081 -0.466 -0.0050
8 C17 C C17 N Y N 0 4.164 0.334 -1.197
9 C18 C C18 N Y N 0 5.442 -0.21 1.194
10 C19 C C19 N Y N 0 4.165 0.317 1.198
11 C2 C C2 N Y N 0 -2.652 0.239 0.0020
12 C3 C C3 N Y N 0 -5.044 -0.197 -0.0030
13 C4 C C4 N Y N 0 -2.915 1.614 0.0020
14 C5 C C5 N Y N 0 -5.267 1.148 -0.0030
15 C6 C C6 N Y N 0 -4.207 2.05 0.0
16 C7 C C7 N Y N 0 -2.211 -2.413 -0.0050
17 H1 H H1 N N N 0 -0.375 1.531 0.0070
18 H10 H H10 N N N 0 1.989 1.768 0.9
19 H11 H H11 N N N 0 3.666 0.517 2.134
20 H12 H H12 N N N 0 5.942 -0.422 2.127
21 H13 H H13 N N N 0 7.079 -0.877 -0.0090
22 H14 H H14 N N N 0 5.94 -0.394 -2.137
23 H15 H H15 N N N 0 3.663 0.542 -2.13
24 H2 H H2 N N N 0 -2.101 2.323 0.0050
25 H3 H H3 N N N 0 -4.411 3.111 0.0010
26 H4 H H4 N N N 0 -6.281 1.518 -0.0040
27 H5 H H5 N N N 0 -5.877 -0.886 -0.0040
28 H6 H H6 N N N 0 -2.026 -3.477 -0.01
29 H7 H H7 N N N 0 1.256 -0.601 0.889
30 H8 H H8 N N N 0 1.254 -0.593 -0.891
31 H9 H H9 N N N 0 1.987 1.776 -0.88
32 N11 N N11 N N N 0 -0.244 0.57 0.0070
33 N8 N N8 N Y N 0 -1.174 -1.592 -0.0020
34 N9 N N9 N Y N 0 -3.454 -1.994 -0.0020



0SW : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C16 C C doub 1.3825549 N Y
2 C18 C19 C C sing 1.3814753 N Y
3 C16 C15 C C sing 1.3832777 N Y
4 C19 C14 C C doub 1.3834739 N Y
5 C15 C17 C C doub 1.3822395 N Y
6 C14 C17 C C sing 1.3823701 N Y
7 C14 C13 C C sing 1.5069672 N N
8 C13 C12 C C sing 1.5299553 N N
9 C12 N11 C N sing 1.4657388 N N
10 N8 C7 N C doub 1.322656 N Y
11 N8 C10 N C sing 1.3265768 N Y
12 C7 N9 C N sing 1.3117237 N Y
13 N11 C10 N C sing 1.3783885 N N
14 C10 C2 C C doub 1.4156133 N Y
15 N9 C1 N C doub 1.3414898 N Y
16 C1 C2 C C sing 1.4164526 N Y
17 C1 C3 C C sing 1.401244 N Y
18 C2 C4 C C sing 1.3999264 N Y
19 C3 C5 C C doub 1.3633612 N Y
20 C4 C6 C C doub 1.363585 N Y
21 C5 C6 C C sing 1.391838 N Y
22 N11 H1 N H sing 0.9698876 N N
23 C4 H2 C H sing 1.0794841 N N
24 C6 H3 C H sing 1.0804342 N N
25 C5 H4 C H sing 1.0793966 N N
26 C3 H5 C H sing 1.0810231 N N
27 C7 H6 C H sing 1.079975 N N
28 C12 H7 C H sing 1.0899115 N N
29 C12 H8 C H sing 1.0900509 N N
30 C13 H9 C H sing 1.0899115 N N
31 C13 H10 C H sing 1.0900509 N N
32 C19 H11 C H sing 1.0793966 N N
33 C18 H12 C H sing 1.0795522 N N
34 C16 H13 C H sing 1.0793244 N N
35 C15 H14 C H sing 1.0792117 N N
36 C17 H15 C H sing 1.0792377 N N



0SW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0SW 4f7s Open in New Window Bound ligand 1 1