Chemical Components in the PDB

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ZYQ : Summary

Code

ZYQ

One-letter code

X

Molecule name

N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
OpenEye OEToolkits 1.6.1 N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)ethanamide

Formula

C9 H11 N3 O2 S

Formal charge

0

Molecular weight

225.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NCCCc2nc(sc12)NC(=O)C
SMILES CACTVS 3.352 CC(=O)Nc1sc2C(=O)NCCCc2n1
SMILES OpenEye OEToolkits 1.6.1 CC(=O)Nc1nc2c(s1)C(=O)NCCC2
Canonical SMILES CACTVS 3.352 CC(=O)Nc1sc2C(=O)NCCCc2n1
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(=O)Nc1nc2c(s1)C(=O)NCCC2

IUPAC InChI

InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)

IUPAC InChI key

OYHOEDBNAJPFKK-UHFFFAOYSA-N
ZYQ

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



ZYQ : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 4.997 -0.43 0.209
2 CAK C CAK N N N 0 3.546 -0.03 0.152
3 OAB O OAB N N N 0 3.222 1.115 0.387
4 NAI N NAI N N N 0 2.606 -0.944 -0.161
5 CAN C CAN N Y N 0 1.273 -0.577 -0.213
6 NAG N NAG N Y N 0 0.293 -1.38 -0.504
7 CAM C CAM N Y N 0 -0.928 -0.888 -0.516
8 CAF C CAF N N N 0 -2.188 -1.676 -0.807
9 CAD C CAD N N N 0 -3.005 -1.844 0.476
10 CAE C CAE N N N 0 -3.013 -0.531 1.26
11 NAH N NAH N N N 0 -3.248 0.639 0.43
12 CAL C CAL N N N 0 -2.198 1.233 -0.189
13 OAC O OAC N N N 0 -2.282 2.339 -0.69
14 CAO C CAO N Y N 0 -0.951 0.451 -0.216
15 SAJ S SAJ N Y N 0 0.682 0.997 0.103
16 HAA1 H HAA1 N N N 0 5.603 0.437 0.475
17 HAA2 H HAA2 N N N 0 5.13 -1.21 0.958
18 HAA3 H HAA3 N N N 0 5.309 -0.805 -0.766
19 HAI H HAI N N N 0 2.865 -1.86 -0.35
20 HAF1 H HAF1 N N N 0 -2.783 -1.145 -1.55
21 HAF2 H HAF2 N N N 0 -1.918 -2.658 -1.196
22 HAD1 H HAD1 N N N 0 -4.029 -2.119 0.221
23 HAD2 H HAD2 N N N 0 -2.562 -2.629 1.089
24 HAE1 H HAE1 N N N 0 -3.793 -0.582 2.02
25 HAE2 H HAE2 N N N 0 -2.051 -0.417 1.76
26 HAH H HAH N N N 0 -4.145 0.99 0.32



ZYQ : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAK C C sing 1.51 N N
2 CAK OAB C O doub 1.21 N N
3 CAK NAI C N sing 1.35 N N
4 NAI CAN N C sing 1.38 N N
5 CAN NAG C N doub 1.3 N Y
6 CAN SAJ C S sing 1.71 N Y
7 NAG CAM N C sing 1.32 N Y
8 CAM CAF C C sing 1.51 N N
9 CAM CAO C C doub 1.37 N Y
10 CAF CAD C C sing 1.53 N N
11 CAD CAE C C sing 1.53 N N
12 CAE NAH C N sing 1.45 N N
13 NAH CAL N C sing 1.36 N N
14 CAL OAC C O doub 1.22 N N
15 CAL CAO C C sing 1.47 N N
16 CAO SAJ C S sing 1.75 N Y
17 CAA HAA1 C H sing 1.09 N N
18 CAA HAA2 C H sing 1.09 N N
19 CAA HAA3 C H sing 1.09 N N
20 NAI HAI N H sing 0.97 N N
21 CAF HAF1 C H sing 1.09 N N
22 CAF HAF2 C H sing 1.09 N N
23 CAD HAD1 C H sing 1.09 N N
24 CAD HAD2 C H sing 1.09 N N
25 CAE HAE1 C H sing 1.09 N N
26 CAE HAE2 C H sing 1.09 N N
27 NAH HAH N H sing 0.97 N N



ZYQ : Used in PDB Entries

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