ContaminantDB: Showing structure for CHEM044913: 3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

53400311
  -OEChem-10101916033D

28 29  0     1  0  0  0  0  0999 V2000
   -0.5208   -2.4348    0.7974 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.5845    0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.4613    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    2.5506   -0.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    0.0169   -0.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.2196   -0.9503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591   -1.3624   -0.3127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8810   -0.9748    0.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3455    0.4851    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    0.4752   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.8936    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.3798   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    1.9381   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    0.0255   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -0.8423   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -0.4300   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -1.6164   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -1.3273    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638   -2.3936   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747   -2.2997    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -0.7532   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211   -2.2064   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    1.0840   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -1.9185   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    3.4374    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468   -0.8824   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -0.7722    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914    0.6557   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  3  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53400311

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.45
10 0.12
11 0.37
12 -0.14
13 0.71
14 -0.15
15 -0.29
16 0.14
2 -0.57
21 0.36
22 0.36
23 0.15
24 0.15
25 0.5
3 -0.65
4 -0.57
5 -0.39
6 -0.93
7 0.44
8 0.26
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 3 4 13 anion
4 5 7 8 9 rings
6 1 5 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
12

> <PUBCHEM_CONFORMER_ID>
032ED2F700000001

> <PUBCHEM_MMFF94_ENERGY>
52.1318

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.987

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18412825819541165914
10967382 1 18121782986934455760
11132069 177 18341329990367419338
11680986 33 18048877691112174994
11806522 49 18270110348274650239
12032990 46 18411142450112347598
12382932 28 18339644421355942811
13132413 78 18410577253621894925
13140716 1 18121788493410122971
14614273 12 17971191417958006324
14911166 2 18334569178888301735
14993402 34 18334009510300268510
15536298 74 18271526511204785336
16945 1 18336272343969359155
193761 8 17832710449490592954
20510252 161 18341613664377980722
20511035 2 17981044433548746222
21029758 11 18341608256470835769
21029758 27 18188218683561965574
21041028 32 18269010802725038105
21267235 1 18410865368845034742
21501502 16 17977955905407584651
2334 1 18337670811138356267
23402539 116 18411975832992629270
23419403 2 15396734655603669727
23463225 33 18335139752672235402
23557571 272 17846505806988019854
23559900 14 18341894057598159710
2748010 2 18339636741927952687
3071541 158 18260827154447783796
3250762 1 17612598130141672354
3312278 4 18338800009289483706
34934 24 18266173929417690097
353137 74 18191303776003778650
43471831 8 18262798441642918850
5493415 88 18264491865294797026
58734987 51 18413390934184581816
589210 1 17832995214470144698
7364860 26 18054787548847394032
81228 2 18267038184396392200

> <PUBCHEM_SHAPE_MULTIPOLES>
305.55
6.19
2.64
0.8
5.05
0.9
0.02
-1.71
-0.89
-0.61
0.32
-0.22
0.04
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.252

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044913: 3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structure for CHEM044913: 3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid