ContaminantDB: Showing structure for CHEM019938: N-Acetylgalactosamine

60196345
  -OEChem-10091914323D

30 29  0     1  0  0  0  0  0999 V2000
   -0.0307    2.3475   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    1.5979    1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    1.0172   -1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604   -1.5172   -0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    2.0960   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -2.2663   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -0.8457    0.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    1.3253    0.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9769    0.6251    0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4091    0.4071   -0.0916 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7774    0.0156   -0.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1130   -0.5641    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7761    1.0653   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.0802   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -3.2234    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.8396    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.1536    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757    0.2069   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -0.7567   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -1.0940    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.2085    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -0.8136    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.5868    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    2.9283   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    1.1240    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    0.5894   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -1.8713   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044   -3.0976    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385   -4.1658    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -3.2563    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196345

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
12
57
29
36
103
13
66
49
27
84
73
90
95
77
3
82
68
19
108
118
99
64
48
116
80
35
83
16
94
121
33
107
93
28
41
79
109
88
39
62
38
89
71
9
102
53
20
44
32
91
105
7
11
6
97
70
47
110
34
51
104
5
114
75
78
69
18
50
120
21
61
15
106
87
111
42
92
55
22
76
100
2
119
58
10
37
85
40
112
115
60
17
8
46
43
63
101
30
67
113
81
122
31
26
45
65
56
52
59
117
72
14
74
4
96
98
24
25
23
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.36
11 0.28
12 0.28
13 0.45
14 0.57
15 0.06
2 -0.68
22 0.37
23 0.06
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.73
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
039685F900000001

> <PUBCHEM_MMFF94_ENERGY>
31.3744

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.863

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18048862019045537045
11322862 65 18409163316487184287
116883 192 18195235848907879023
12500047 106 18410846655835822504
12716758 59 18410568492030821537
14115302 16 18409455752099050084
15207287 21 17845082978949162460
15279308 132 18340198583806309033
15422964 175 17688594179083420515
16945 1 18117290159359500288
20511035 2 18272365420964113500
20645476 183 17895483522382706066
20711985 344 18264194993218961355
20871998 22 17833273399570673595
20871999 31 18408326600574748006
22713019 99 18200304403995532189
22802520 49 18340486784680771139
23559900 14 18342737370126409450
2748010 2 18271240646380848186
3250762 1 18197770196875778488
598444 67 18338246989633234307
81228 2 18193263325105333449

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
4.54
3.17
1.12
2.29
1.66
-0.09
0.47
0.71
-2.23
-0.05
0.32
0.01
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.904

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019938: N-Acetylgalactosamine

Structure for CHEM019938: N-Acetylgalactosamine