ContaminantDB: Showing structure for CHEM045480: (6R-trans)-7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

34862
  -OEChem-10101916263D

33 35  0     1  0  0  0  0  0999 V2000
    2.6239    2.4723   -0.1234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.5357   -0.8306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    0.2923   -1.5210 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -1.8919   -0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -2.4002    1.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -2.2209   -0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.1498    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141    1.1515   -1.3069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    0.1272    0.8670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1255   -0.0337    0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    1.0795    0.6795 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7226    0.5446   -0.0121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9245   -0.7801   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.3772    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.6311    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    2.1001    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    0.4486    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142   -1.7562    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315    0.2992   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223    0.0315   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -0.1037   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.1524    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    0.4555    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    2.7260    0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    2.4189    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    1.2990   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    0.6165   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    1.2162    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -0.5182    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -3.3271    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5880    0.8005   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950   -0.9572   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979   -0.2637    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34862

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
28
8
34
46
45
25
48
17
40
21
18
33
20
27
22
31
6
44
24
43
41
29
32
3
42
36
50
16
5
7
26
47
2
49
39
35
23
10
11
38
14
12
19
30
9
13
37
51
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.45
10 -0.34
11 0.44
12 0.26
13 0.58
14 0.12
15 -0.28
16 0.37
17 0.37
18 0.71
19 0.43
2 -0.29
20 0.2
21 0.18
26 0.36
27 0.36
3 -0.08
30 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.39
8 -0.93
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
1 9 acceptor
3 5 6 18 anion
4 7 11 12 13 rings
5 3 9 10 19 20 rings
6 1 7 11 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000882E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.2165

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334010601723134865
10693767 8 18130227047753873366
11471102 20 18411135835709451800
12107183 9 17481435881205518409
12236239 1 17560802126306505825
12596602 18 17417806301413519945
12730499 353 18113900455442763747
13836976 161 18412545435296335276
13862211 1 18341329981862374426
14386348 63 17822010896383530787
15475509 35 14117245993134198356
16945 1 18343028813632653904
17834072 33 18060414729605305749
17844677 252 18410576159038496965
200 152 18201998820407900209
20028762 73 17989204798550372046
20645477 70 18411416189594040587
21267235 1 18200879483189869822
21641784 216 18261971655932806772
221357 26 18410289199209233653
23402539 116 16370722651776657515
23557571 272 16588299446115191717
23559900 14 18188205507462540817
23596394 208 18114452367224583005
239999 70 18410011026624231326
2748010 2 17909273817232295624
2871803 45 18336262353738096841
29717793 49 17418095425326506189
3060560 45 18409725166918148860
335352 9 18412267264209875812
34797466 226 17385731300367247573
42630746 31 18413103978871871064
4340502 62 16588016927371939384
7495541 125 17603586356535738393
9999458 23 18260264178898521452

> <PUBCHEM_SHAPE_MULTIPOLES>
406.19
13.65
2.07
1.13
19.84
0.4
-0.14
-0.88
-2.68
-2.87
0.07
0.39
0.03
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.799

> <PUBCHEM_SHAPE_VOLUME>
238.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045480: (6R-trans)-7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structure for CHEM045480: (6R-trans)-7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid