Showing structure for FDB111756 (Alanyltyrosine)

92946
  -OEChem-12242200343D

34 34  0     1  0  0  0  0  0999 V2000
    3.5024   -1.4235   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.2694    1.6688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -3.1683    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.8860    0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    0.1289   -0.3378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073    3.6117    0.2633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -1.2024    0.1945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0605   -1.9122   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406   -1.1637   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    2.5394   -0.3609 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3772    1.2683    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.0324    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.4261    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.2273   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    2.9098   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2450   -0.7339    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8095    0.4649   -1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    0.2115   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.1252    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -2.0576   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -2.9263   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    0.2187   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    2.3893   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -2.1587    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799   -0.0237   -2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    2.1133   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    3.0552    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.8303   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -0.9353    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    1.1987   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    4.4714   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    3.8109    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -1.9959   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    1.4992   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92946

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
36
21
23
34
12
27
7
25
35
3
13
4
26
30
10
31
15
32
18
8
2
6
33
20
9
5
19
24
29
14
17
28
11
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.33
11 0.57
12 0.66
13 -0.15
14 -0.15
16 -0.15
17 -0.15
18 0.08
2 -0.57
22 0.37
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.36
32 0.36
33 0.5
34 0.45
4 -0.53
5 -0.73
6 -0.99
7 0.36
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 1 3 12 anion
6 9 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00016B1200000001

> <PUBCHEM_MMFF94_ENERGY>
33.7119

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17906194080050263241
104564 63 17910677562082201270
12173636 292 17618786202967987349
12788726 201 17830453874058845098
13132413 78 18270685238485061188
13134695 92 18337945675901753942
13464514 151 18268440190523560748
14648413 74 18335700580568895275
14713325 29 17107919055156683728
1813 80 17915192221467079118
18785283 64 18260837050126364392
20097449 115 18267295435567883162
20671657 1 18342173422732993901
20681677 76 18335421313854292651
21041028 32 18194401095679484757
21130352 189 18339635633905654435
21524375 3 17767410440984413390
2255824 54 18412258454224740358
23175994 123 18265620874758117855
23419403 2 16910549720957334594
23558518 356 18196920278846550847
23559900 14 18410006655007128011
23598291 2 17988632021689963991
25 1 18266180715482082548
2748010 2 18051105048372532180
305870 269 18194401314923166364
31174 14 18335426793989956259
3286 77 18335138653382186479
350125 39 18050851323132327362
6438718 38 17412455832476560317
6442390 28 17689733268692073019
68521 5 18051133592957517278
7364860 26 18410013273044802790
74978 22 18413668024058173359
81228 2 17765437548020824458

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
6.38
3.63
1.06
4.5
0.97
-0.07
1.38
-0.01
-4.66
-0.19
0.3
0.09
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.748

> <PUBCHEM_SHAPE_VOLUME>
193.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI