Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

X1E : Summary

Code

X1E

One-letter code

X

Molecule name

(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.6.1 (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C8 H12 N2 O3 S

Formal charge

0

Molecular weight

216.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N2C(=O)C(N)C2SC1(C)C
SMILES CACTVS 3.352 CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
Canonical SMILES CACTVS 3.352 CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

IUPAC InChI

InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

IUPAC InChI key

NGHVIOIJCVXTGV-ALEPSDHESA-N
X1E

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



X1E : 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 O13 O O13 N N N 0 2.773 1.193 -0.992
2 C11 C C11 N N N 0 1.815 1.094 -0.057
3 O12 O O12 N N N 0 1.935 1.679 0.994
4 C3 C C3 S N N 0 0.591 0.255 -0.316
5 C2 C C2 N N N 0 0.931 -1.241 -0.072
6 C10 C C10 N N N 0 1.797 -1.418 1.176
7 C9 C C9 N N N 0 1.595 -1.868 -1.299
8 N4 N N4 N N N 0 -0.488 0.675 0.584
9 C7 C C7 N N N 0 -1.488 1.421 0.081
10 O8 O O8 N N N 0 -1.55 2.561 -0.329
11 C6 C C6 R N N 0 -2.498 0.32 0.214
12 N14 N N14 N N N 0 -2.846 -0.329 -1.057
13 C5 C C5 R N N 0 -1.404 -0.391 0.993
14 S1 S S1 N N N 0 -0.766 -1.911 0.189
15 H13 H H13 N N N 0 3.539 1.743 -0.78
16 H3 H H3 N N N 0 0.273 0.389 -1.35
17 H101 H H101 N N N 0 1.263 -1.037 2.047
18 H102 H H102 N N N 0 2.017 -2.476 1.319
19 H103 H H103 N N N 0 2.73 -0.867 1.053
20 H91C H H91C N N N 0 2.519 -1.336 -1.524
21 H92C H H92C N N N 0 1.82 -2.915 -1.095
22 H93C H H93C N N N 0 0.92 -1.801 -2.152
23 H5 H H5 N N N 0 -1.579 -0.48 2.065
24 H6 H H6 N N N 0 -3.37 0.587 0.811
25 H141 H H141 N N N 0 -3.507 0.227 -1.579
26 H142 H H142 N N N 0 -2.02 -0.517 -1.605



X1E : 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 O13 C11 O C sing 1.34 N N
2 C11 O12 C O doub 1.21 N N
3 C11 C3 C C sing 1.51 N N
4 C3 C2 C C sing 1.55 N N
5 C3 N4 C N sing 1.47 N N
6 C2 C10 C C sing 1.53 N N
7 C2 C9 C C sing 1.53 N N
8 C2 S1 C S sing 1.84 N N
9 N4 C7 N C sing 1.35 N N
10 N4 C5 N C sing 1.46 N N
11 C7 O8 C O doub 1.21 N N
12 C7 C6 C C sing 1.5 N N
13 C6 N14 C N sing 1.47 N N
14 C6 C5 C C sing 1.52 N N
15 C5 S1 C S sing 1.83 N N
16 O13 H13 O H sing 0.97 N N
17 C3 H3 C H sing 1.09 N N
18 C10 H101 C H sing 1.09 N N
19 C10 H102 C H sing 1.09 N N
20 C10 H103 C H sing 1.09 N N
21 C9 H91C C H sing 1.09 N N
22 C9 H92C C H sing 1.09 N N
23 C9 H93C C H sing 1.09 N N
24 C5 H5 C H sing 1.09 N N
25 C6 H6 C H sing 1.09 N N
26 N14 H141 N H sing 1.01 N N
27 N14 H142 N H sing 1.01 N N



X1E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
X1E 2x1e Open in New Window Bound ligand 1 1