Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GUJ : Summary

Code

GUJ

One-letter code

X

Molecule name

3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine
OpenEye OEToolkits 2.0.6 4,13-dimethyl-5-(phenylmethyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraene

Formula

C17 H17 N3 O S

Formal charge

0

Molecular weight

311.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C
SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4
Canonical SMILES CACTVS 3.385 Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4

IUPAC InChI

InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3

IUPAC InChI key

QLGVMPYXPORRCO-UHFFFAOYSA-N
GUJ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-01

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned



GUJ : Atoms of Molecule

Total Number of Atoms: 39
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 -3.356 0.389 -1.323
2 C2 C C2 N Y N 0 -3.089 -0.899 0.412
3 C3 C C3 N Y N 0 -1.275 0.618 0.083
4 C4 C C4 N Y N 0 0.814 1.75 0.851
5 C5 C C5 N N N 0 1.938 2.665 1.261
6 C10 C C6 N Y N 0 3.836 -1.748 -1.569
7 C11 C C7 N Y N 0 4.874 -0.849 -1.722
8 C12 C C8 N Y N 0 4.998 0.219 -0.852
9 C13 C C9 N Y N 0 4.082 0.387 0.17
10 C14 C C10 N Y N 0 -0.301 -0.235 0.476
11 C16 C C11 N N N 0 -2.488 -1.431 1.674
12 C15 C C12 N N N 0 -0.488 -1.729 0.405
13 S S S1 N Y N 0 -0.739 2.276 0.211
14 C6 C C13 N Y N 0 0.845 0.42 0.917
15 O O O1 N N N 0 -1.336 -2.264 1.434
16 N1 N N1 N Y N 0 -4.174 -1.237 -0.214
17 N N N2 N Y N 0 -4.345 -0.47 -1.237
18 N2 N N3 N Y N 0 -2.525 0.116 -0.307
19 C C C14 N N N 0 -3.184 1.466 -2.363
20 C7 C C15 N N N 0 2.045 -0.328 1.436
21 C8 C C16 N Y N 0 3.043 -0.512 0.322
22 C9 C C17 N Y N 0 2.917 -1.576 -0.551
23 H1 H H1 N N N 0 2.637 2.776 0.433
24 H2 H H2 N N N 0 1.533 3.642 1.527
25 H3 H H3 N N N 0 2.457 2.241 2.12
26 H4 H H4 N N N 0 3.739 -2.582 -2.248
27 H5 H H5 N N N 0 5.59 -0.98 -2.52
28 H6 H H6 N N N 0 5.809 0.921 -0.971
29 H7 H H7 N N N 0 4.179 1.221 0.849
30 H8 H H8 N N N 0 -2.19 -0.592 2.304
31 H9 H H9 N N N 0 -3.24 -2.016 2.203
32 H10 H H10 N N N 0 -0.919 -1.98 -0.564
33 H11 H H11 N N N 0 0.49 -2.205 0.48
34 H12 H H12 N N N 0 -3.662 2.383 -2.018
35 H13 H H13 N N N 0 -2.122 1.648 -2.526
36 H14 H H14 N N N 0 -3.645 1.145 -3.297
37 H15 H H15 N N N 0 2.504 0.239 2.246
38 H16 H H16 N N N 0 1.732 -1.304 1.808
39 H17 H H17 N N N 0 2.102 -2.276 -0.434



GUJ : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.51 N N
2 S C4 S C sing 1.76 N Y
3 S C3 S C sing 1.75 N Y
4 C1 N C N doub 1.31 N Y
5 C1 N2 C N sing 1.34 N Y
6 N N1 N N sing 1.29 N Y
7 C5 C4 C C sing 1.51 N N
8 N2 C3 N C sing 1.4 N N
9 N2 C2 N C sing 1.37 N Y
10 C4 C6 C C doub 1.33 N Y
11 N1 C2 N C doub 1.3 N Y
12 C3 C14 C C doub 1.35 N Y
13 C2 C16 C C sing 1.5 N N
14 C6 C14 C C sing 1.39 N Y
15 C6 C7 C C sing 1.51 N N
16 C14 C15 C C sing 1.51 N N
17 C16 O C O sing 1.44 N N
18 C7 C8 C C sing 1.51 N N
19 C15 O C O sing 1.44 N N
20 C9 C8 C C doub 1.38 N Y
21 C9 C10 C C sing 1.38 N Y
22 C8 C13 C C sing 1.38 N Y
23 C10 C11 C C doub 1.38 N Y
24 C13 C12 C C doub 1.38 N Y
25 C11 C12 C C sing 1.38 N Y
26 C5 H1 C H sing 1.09 N N
27 C5 H2 C H sing 1.09 N N
28 C5 H3 C H sing 1.09 N N
29 C10 H4 C H sing 1.08 N N
30 C11 H5 C H sing 1.08 N N
31 C12 H6 C H sing 1.08 N N
32 C13 H7 C H sing 1.08 N N
33 C16 H8 C H sing 1.09 N N
34 C16 H9 C H sing 1.09 N N
35 C15 H10 C H sing 1.09 N N
36 C15 H11 C H sing 1.09 N N
37 C H12 C H sing 1.09 N N
38 C H13 C H sing 1.09 N N
39 C H14 C H sing 1.09 N N
40 C7 H15 C H sing 1.09 N N
41 C7 H16 C H sing 1.09 N N
42 C9 H17 C H sing 1.08 N N



GUJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GUJ 6dl2 Open in New Window Bound ligand 1 1