ContaminantDB: Showing structure for CHEM056959: 4-[(5-{[(Benzyloxy)carbonyl]amino}pentyl)(hydroxy)amino]-4-oxobutanoic acid

134990384
  -OEChem-09172602163D

49 49  0     0  0  0  0  0  0999 V2000
   -3.0147   -0.3041    2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -1.5010   -0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    0.5052   -1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -3.6812    0.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    5.1523   -1.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    4.3545    0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.4045    0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.7744   -1.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -2.7740   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.8430    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -3.9972   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -1.6695    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.9336   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    0.6031   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866    1.8696    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    2.9429   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -2.7416   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307   -1.3267    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.0801    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1835    4.1955   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    0.3864   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    1.0816    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    1.6942   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    2.3895    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9561    2.6957    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267   -1.8600   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.7174   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -2.8875    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -3.7731    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -4.9076   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -4.0759    0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -1.7724    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017   -1.6832   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -3.8945   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -4.8331   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.9251   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    2.2534    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    1.6031    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    2.5639   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489    3.2127   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -0.5588    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -2.0389    0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -1.5277    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228   -0.3848   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    0.8559    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    1.9329   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    3.1695    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    3.7141   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    5.9688   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134990384

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.44
12 0.3
13 0.3
14 0.57
15 0.06
16 0.06
17 0.78
18 0.42
19 -0.14
2 -0.43
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
36 0.37
4 -0.57
41 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.5
5 -0.65
6 -0.57
7 -0.32
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 5 6 20 anion
6 19 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
080BCA3000000001

> <PUBCHEM_MMFF94_ENERGY>
32.9213

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 17759790455889578195
10670039 82 18197782322269984014
10794284 68 8934711168992290452
11014199 57 17188689183206589526
11059048 146 18126859204798413104
12100795 323 18336545993346780244
13561361 72 18125150787288720952
14251764 38 18192426377154373675
14840074 17 18265345073701808451
14950920 106 17676471874645987066
15322535 138 18338223861176310112
15721738 15 17905578052876018533
15961568 22 18268154334390519127
16067690 210 17971740323494730554
16992787 43 18410849950993480925
17977149 70 18053945331899860800
20398071 114 18049719625056311621
20621476 13 17835517120255163918
21734292 116 18339922744127357890
21860390 5 17408515148368974982
325973 47 18195524788247567144
4487111 67 18410008853803763912
469060 322 18049739703992192971
474144 1 17534918681368543836
6371009 1 18123445242420825278
6608658 132 18055061314395226086

> <PUBCHEM_SHAPE_MULTIPOLES>
469.31
11.67
7.42
1.24
10.82
4.11
0.15
4.7
1
-5.45
-2.24
-0.38
0.18
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.778

> <PUBCHEM_SHAPE_VOLUME>
274.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM056959: 4-[(5-{[(Benzyloxy)carbonyl]amino}pentyl)(hydroxy)amino]-4-oxobutanoic acid

Structure for CHEM056959: 4-[(5-{[(Benzyloxy)carbonyl]amino}pentyl)(hydroxy)amino]-4-oxobutanoic acid