ContaminantDB: Showing structure for CHEM044593: (2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid

123913
  -OEChem-10101915533D

27 26  0     1  0  0  0  0  0999 V2000
   -0.3454    2.5385   -1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    2.9129    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.8587    1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.6392    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    0.2007   -0.2887 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.4408   -1.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -1.3587   -0.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    0.8272    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9693   -0.0951    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -0.3264   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2129    2.1805    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2487   -0.5976    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -1.1943   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.1490   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    1.0248    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -1.0606    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    0.3454    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.8237   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1980    0.6210   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.3346   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -2.0950   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.4555   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    3.4252   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633   -2.0145   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -1.0623   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416   -0.4788   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -1.9958    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  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
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123913

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.06
11 0.66
12 0.57
13 0.57
14 0.33
2 -0.57
20 0.37
23 0.5
24 0.37
25 0.37
26 0.36
27 0.36
3 -0.57
4 -0.57
5 -0.73
6 -0.8
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0001E40900000001

> <PUBCHEM_MMFF94_ENERGY>
19.4864

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.733

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17834673077551143684
12553582 1 18410019809890685986
12841375 25 18412261744100681983
18410436 195 18413666924271966153
20281407 28 18201720596368049978
20361792 2 18412544314373317279
20645477 70 18195797686607422935
20653085 51 13623823704001572954
20671657 53 18408878555723231627
20711985 327 18202010931624636214
20711985 344 18190453861921014617
20871998 22 18340477932842760360
20871999 31 18261672571715743301
21296965 67 18412543197591915561
23557571 272 18269547261557411336
449060 23 18201447938874879910
7364860 26 18127126600650443489
81228 2 18193000305112821128
81539 233 17974280229551606940

> <PUBCHEM_SHAPE_MULTIPOLES>
249.69
6.18
2.61
1.11
1.77
2.45
-0.02
-6.19
1.09
-0.88
0.26
-0.08
-0.12
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.468

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044593: (2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid

Structure for CHEM044593: (2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid