ContaminantDB: Showing structure for CHEM023125: L-2-Amino-3-(oxalylamino)propanoic acid

2360
  -OEChem-09042102023D

20 19  0     1  0  0  0  0  0999 V2000
    1.4314    1.5508   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    1.2342    0.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.5999   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    0.0272   -0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    1.4877    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960   -0.1987    0.7621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -1.4728   -0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.6766   -0.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7938   -1.0034    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.7808   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.5765    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    0.4472    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3615   -0.9057   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -0.8005    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -2.0619    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    0.6924    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.3273   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -2.4642   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.4901   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4162    0.6690   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2360

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
10
14
23
25
8
21
6
12
16
2
26
18
7
4
17
19
1
27
20
9
15
13
11
5
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.66
11 0.63
12 0.72
16 0.37
17 0.36
18 0.36
19 0.5
2 -0.57
20 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.33
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <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 1 2 10 anion
3 4 5 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000093800000003

> <PUBCHEM_MMFF94_ENERGY>
9.128

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.873

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14562825343374208891
12162725 195 18342738494363219097
12897270 3 18130790130412624722
12932764 1 17988089996701098682
13618510 140 18188218700789678004
14325111 11 18412827967114458465
14390081 3 18410576201497098289
14897335 6 18411412942630504298
15775835 57 18412833494516186089
18186145 218 18260833665718470011
19973954 147 18261684773501540034
20653085 51 18339935813670544427
20711983 171 17988929925043279085
230 275 18186522115835465800
23552423 10 18410852153146333931
305870 269 18040707074240658626
3248919 1 18334292101847014019
63268167 104 18260831496601859776
9939556 21 18413670201416499902

> <PUBCHEM_SHAPE_MULTIPOLES>
207.65
5.49
1.6
0.86
1.37
0.11
-0.02
0.93
0.43
-0.58
0.1
0.06
0.05
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.261

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023125: L-2-Amino-3-(oxalylamino)propanoic acid

Structure for CHEM023125: L-2-Amino-3-(oxalylamino)propanoic acid