ContaminantDB: Showing structure for CHEM029848: N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine

131751895
  -OEChem-09042107183D

30 30  0     1  0  0  0  0  0999 V2000
    0.2315    1.2629   -0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    1.2306    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415   -0.9821    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2435    2.0068    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.1985    0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -0.6925    0.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -1.0331   -1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.6852   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    0.2408   -0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9563   -0.2853   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    0.2049   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.0655    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.5035    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    0.7344    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628   -1.6852    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    0.9099    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -1.6371    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5700   -0.3235    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    0.8003   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    1.6800   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    0.9946   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.4255    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   -1.2652   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.6251    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -1.2612   -1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967   -0.9412   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    1.6492    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -2.6558    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5329    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535    1.1171    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751895

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.06
11 0.57
12 0.66
13 0.11
14 -0.14
15 -0.15
16 0.56
17 -0.14
18 0.56
2 -0.65
24 0.37
25 0.36
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.57
5 -0.57
6 -0.54
7 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 12 anion
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
31

> <PUBCHEM_CONFORMER_ID>
07DA5FD700000001

> <PUBCHEM_MMFF94_ENERGY>
34.7752

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.813

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17749113317773416412
11287383 113 17132114666727926647
12107183 9 17684360659762529856
12236239 1 17749390377776882827
13167823 11 18186802504148683202
13533116 47 17059786520311416806
13675066 3 18202567293356656022
13760787 5 16587745343551800182
14573314 32 18202287978637679868
15042514 8 18265905846772228179
15375358 24 18060423507901546847
15788980 27 16660358181981501614
17834072 33 17822293508677404675
17844677 252 17489316273603472176
1813 80 16732707116847437926
19489759 90 18342738516128173515
204376 136 15841554097638248652
20645477 56 18060138768823368663
20645477 70 14562524073141086224
21033648 29 17274812537092149088
21267235 1 18262815037617544279
21728266 224 18338228383877248879
22646028 1 17894630370353049334
23366157 5 17752772608235124348
23402539 116 18413103979409701213
23557571 272 18272104763641366637
23559900 14 18272662220874629900
300161 21 17313385673259307556
34797466 226 17775014530411275876
351380 3 17095238103932552178
3545911 37 18342464724552725295
4214541 1 18410299094660461213
5104073 3 18262527008214928345
522135 26 15574714707968817534
5374978 207 18202001036605548752
559249 180 18114738244295073147
573450 72 18333446551630084795
59755656 520 16805320038052889795
67856867 119 18118686749443536716

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
13.37
1.5
1.03
4.12
0.04
0.09
-0.5
2.12
-1.26
0.06
1.75
0.04
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.664

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM029848: N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine

Structure for CHEM029848: N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine