Chemical Components in the PDB

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329 : Summary

Code

329

One-letter code

X

Molecule name

(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
OpenEye OEToolkits 1.5.0 (2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Formula

C8 H10 N2 O S

Formal charge

0

Molecular weight

182.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(N)c2sccc2OC(C1)C
SMILES CACTVS 3.341 C[CH]1CN=C(N)c2sccc2O1
SMILES OpenEye OEToolkits 1.5.0 CC1CN=C(c2c(ccs2)O1)N
Canonical SMILES CACTVS 3.341 C[C@H]1CN=C(N)c2sccc2O1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1CN=C(c2c(ccs2)O1)N

IUPAC InChI

InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1

IUPAC InChI key

TUOXPJFCQDMQOX-YFKPBYRVSA-N
329

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



329 : Atoms of Molecule

Total Number of Atoms: 22
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 0.633 1.962 0.495
2 C2 C C2 N Y N 0 -0.031 0.751 0.588
3 O1 O O1 N N N 0 -1.289 0.55 1.085
4 C3 C C3 S N N 0 -2.304 0.21 0.145
5 C4 C C4 N N N 0 -2.757 1.475 -0.587
6 N1 N N1 N N N 0 -1.016 -1.892 -0.273
7 C5 C C5 N N N 0 0.228 -1.676 0.108
8 N2 N N2 N N N 0 1.043 -2.716 0.51
9 C6 C C6 N Y N 0 0.716 -0.289 0.087
10 S1 S S1 N Y N 0 2.242 0.314 -0.521
11 C7 C C7 N Y N 0 1.843 1.911 -0.068
12 C8 C C8 N N N 0 -1.776 -0.801 -0.874
13 H1 H H1 N N N 0 0.201 2.886 0.848
14 H3 H H3 N N N 0 -3.153 -0.223 0.674
15 H4 H H4 N N N 0 -1.908 1.917 -1.109
16 H4A H H4A N N N 0 -3.534 1.219 -1.308
17 H4B H H4B N N N 0 -3.152 2.191 0.134
18 HN2 H HN2 N N N 0 0.703 -3.625 0.516
19 HN2A H HN2A N N N 0 1.956 -2.538 0.786
20 H7 H H7 N N N 0 2.484 2.767 -0.217
21 H8 H H8 N N N 0 -2.622 -1.222 -1.418
22 H8A H H8A N N N 0 -1.135 -0.279 -1.584



329 : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.38 N Y
2 C1 C7 C C doub 1.34 N Y
3 C2 O1 C O sing 1.37 N N
4 C2 C6 C C doub 1.37 N Y
5 O1 C3 O C sing 1.42 N N
6 C3 C4 C C sing 1.53 N N
7 C3 C8 C C sing 1.53 N N
8 N1 C5 N C doub 1.32 N N
9 N1 C8 N C sing 1.46 N N
10 C5 N2 C N sing 1.38 N N
11 C5 C6 C C sing 1.47 N N
12 C6 S1 C S sing 1.75 N Y
13 S1 C7 S C sing 1.71 N Y
14 C1 H1 C H sing 1.08 N N
15 C3 H3 C H sing 1.09 N N
16 C4 H4 C H sing 1.09 N N
17 C4 H4A C H sing 1.09 N N
18 C4 H4B C H sing 1.09 N N
19 N2 HN2 N H sing 0.97 N N
20 N2 HN2A N H sing 0.97 N N
21 C7 H7 C H sing 1.08 N N
22 C8 H8 C H sing 1.09 N N
23 C8 H8A C H sing 1.09 N N



329 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
329 3ebd Open in New Window Bound ligand 2 1