Bovine Metabolome Database: Showing structure for BMDB0064059 (Serylleucine)

7015694
  -OEChem-11122215123D

33 32  0     1  0  0  0  0  0999 V2000
   -1.5456    1.2197   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9378   -0.5475   -1.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -1.9836    1.0269 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0112   -1.8852   -1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -0.4126    0.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    0.5430    1.9116 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5267    0.9192    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    1.3786    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1636   -0.0857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8747   -0.1525    0.6081 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8038    1.8839   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596    0.2661    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.3096   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.4767   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    0.1017   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.5738    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.7990    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    2.2065    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.1963   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046   -1.2228    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -1.1201    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.3741   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    1.0778   -1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    2.6218   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -0.2734    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    0.7167    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187   -0.4360   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.1707   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.2732    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.2177    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.5616    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    0.3701    2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -1.4978   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  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  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7015694

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
5
8
2
9
4
6
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.56
13 0.57
14 0.91
15 0.28
2 -0.68
21 0.37
3 -0.9
30 0.45
31 0.45
32 0.45
33 0.4
4 -0.9
5 -0.73
6 -0.85
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 14 anion
3 8 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006B0D0E00000001

> <PUBCHEM_MMFF94_ENERGY>
26.4043

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412543236927070822
10219947 1 18187364367623071520
107287 299 18409456907186640336
10980938 120 18272092686172022968
11031198 65 18343310287823231348
11132069 177 18189047758390030808
11615757 297 18201997741933141953
12500047 106 15285626712288732193
12932764 1 18262245400130998179
13296908 3 17822017501726740523
13380535 21 18269571557449160154
13380535 76 18412260679165408122
14251717 144 18413666920013779206
15375358 24 17676481765960287441
15775835 57 18270679895677698156
18175812 5 17530963630774608884
18186145 218 18261963950913535459
19422 9 17561087968879925439
200 152 18272078418612425469
20279233 1 17748829613903903627
20645477 56 16950557758485244213
20645477 70 18338510842480409927
21501502 16 18339078164430911657
21524375 3 18267864059389146408
21730867 7 18410576175811651402
22096605 113 18335412508627847973
2255824 54 18410016494265500046
23402539 116 17967800691369359476
23402655 69 18272647922585921597
23557571 272 16298100991193960413
23559900 14 16588021264935544906
23598291 2 17845662438909889031
3060560 45 17917706937571536724
3248919 1 18131348579572915195
58051976 378 18408316704959535351
581208 293 18410289228909468644
633830 44 18128560303715468572
7364860 26 18272654502591863662
7615 1 17988079989712038409
81228 2 17096365025825872981
81539 233 18259983807923597550

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
7.37
1.74
1.29
4.53
0.47
0.04
-1.27
-0.48
-1.91
-0.31
0.69
-0.02
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.891

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064059 (Serylleucine)

Structure for BMDB0064059 (Serylleucine)