Chemical Components in the PDB

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QJA : Summary

Code

QJA

One-letter code

X

Molecule name

1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(7S)-7-(thiophen-2-yl)-6,7-dihydro-1,4-thiazepin-4(5H)-yl]ethan-1-one
OpenEye OEToolkits 2.0.7 1-[(7~{S})-7-thiophen-2-yl-6,7-dihydro-5~{H}-1,4-thiazepin-4-yl]ethanone

Formula

C11 H13 N O S2

Formal charge

0

Molecular weight

239.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(N1C=CSC(CC1)c2sccc2)=O
SMILES CACTVS 3.385 CC(=O)N1CC[CH](SC=C1)c2sccc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCC(SC=C1)c2cccs2
Canonical SMILES CACTVS 3.385 CC(=O)N1CC[C@H](SC=C1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CC[C@H](SC=C1)c2cccs2

IUPAC InChI

InChI=1S/C11H13NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,6-8,11H,4-5H2,1H3/t11-/m0/s1

IUPAC InChI key

HQSICPPXMQFZST-NSHDSACASA-N
QJA

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-04

Last modified at

2019-12-27

Status

Released

Obsoleted

Not Assigned



QJA : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 4.069 -0.365 1.209
2 C02 C C2 N N N 0 3.144 -0.864 0.129
3 C04 C C3 N N N 0 2.525 1.383 -0.371
4 C09 C C7 N Y N 0 -3.074 0.756 -0.901
5 C05 C C4 N N N 0 1.593 2.064 0.267
6 C07 C C5 S N N 0 -0.578 0.532 -0.607
7 C08 C C6 N Y N 0 -2.017 0.192 -0.316
8 C10 C C8 N Y N 0 -4.301 0.277 -0.475
9 C11 C C9 N Y N 0 -4.24 -0.676 0.456
10 C13 C C10 N N N 0 0.14 -0.71 -1.115
11 C14 C C11 N N N 0 1.516 -0.457 -1.661
12 N03 N N1 N N N 0 2.425 0.012 -0.601
13 O15 O O1 N N N 0 3.046 -2.055 -0.084
14 S06 S S1 N N N 0 0.21 1.143 0.907
15 S12 S S2 N Y N 0 -2.559 -1.015 0.843
16 H1 H H1 N N N 0 3.526 -0.304 2.152
17 H2 H H2 N N N 0 4.907 -1.054 1.316
18 H3 H H3 N N N 0 4.442 0.623 0.939
19 H4 H H4 N N N 0 3.396 1.909 -0.733
20 H5 H H5 N N N 0 1.666 3.134 0.397
21 H6 H H6 N N N 0 -0.539 1.309 -1.371
22 H7 H H7 N N N 0 -2.98 1.528 -1.65
23 H8 H H8 N N N 0 -5.237 0.648 -0.867
24 H9 H H9 N N N 0 -5.093 -1.164 0.904
25 H10 H H10 N N N 0 0.22 -1.423 -0.294
26 H11 H H11 N N N 0 -0.465 -1.162 -1.901
27 H12 H H12 N N N 0 1.91 -1.38 -2.086
28 H13 H H13 N N N 0 1.459 0.302 -2.441



QJA : Chemical Bonds

Total Number of Bonds: 29
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C09 C C sing 1.38 N Y
2 C10 C11 C C doub 1.33 N Y
3 C09 C08 C C doub 1.33 N Y
4 C11 S12 C S sing 1.76 N Y
5 C08 S12 C S sing 1.76 N Y
6 C08 C07 C C sing 1.51 N N
7 S06 C07 S C sing 1.81 N N
8 S06 C05 S C sing 1.78 N N
9 C07 C13 C C sing 1.52 N N
10 C05 C04 C C doub 1.32 N N
11 C13 C14 C C sing 1.5 N N
12 C04 N03 C N sing 1.39 N N
13 O15 C02 O C doub 1.21 N N
14 N03 C02 N C sing 1.35 N N
15 N03 C14 N C sing 1.47 N N
16 C02 C01 C C sing 1.51 N N
17 C01 H1 C H sing 1.09 N N
18 C01 H2 C H sing 1.09 N N
19 C01 H3 C H sing 1.09 N N
20 C04 H4 C H sing 1.08 N N
21 C05 H5 C H sing 1.08 N N
22 C07 H6 C H sing 1.09 N N
23 C09 H7 C H sing 1.08 N N
24 C10 H8 C H sing 1.08 N N
25 C11 H9 C H sing 1.08 N N
26 C13 H10 C H sing 1.09 N N
27 C13 H11 C H sing 1.09 N N
28 C14 H12 C H sing 1.09 N N
29 C14 H13 C H sing 1.09 N N



QJA : Used in PDB Entries

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