ContaminantDB: Showing structure for CHEM016788: Metyrosine

441350
  -OEChem-09042101173D

27 27  0     1  0  0  0  0  0999 V2000
   -1.4221    1.3118    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    1.7878   -0.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    0.5109    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -0.9120   -0.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -0.5316   -0.0113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9664   -0.8518   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.4863   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.3519    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.9617    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.7724   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.4191    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1089   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -1.0825    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    0.1814    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.9207   -1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -0.3305   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7186   -1.1543    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -1.1188    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -2.4283    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.7837    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -1.9051   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    1.5016   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -2.4072    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.0969   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -1.8095    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    2.2745    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    1.4217    0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441350

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
2 -0.57
20 0.36
21 0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.5
27 0.45
3 -0.53
4 -0.99
5 0.33
6 0.14
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion
6 7 10 11 12 13 14 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006BC0600000001

> <PUBCHEM_MMFF94_ENERGY>
29.9708

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 12750970956636421310
12162725 195 18334858333128887182
12251169 10 18040720272485046894
12382932 28 18260548892333346680
12491281 212 18200883863687103808
12696612 119 18187655712365836124
12932764 1 17703791444223882838
13024252 1 12251896002007901975
13764800 53 17631190627085772889
13839132 238 17274272625443536140
14144814 61 18333731308135902246
15375462 478 18341047501256375886
15775835 57 18131636672698395240
16945 1 18264219156319853279
200 152 18338223977272296175
20201158 50 17749103413441967634
20279233 1 15357693093761039250
20281407 28 16153422844543268634
20525323 117 18202291298884841339
22802520 49 15911389479934670316
23236772 104 18335417963204594107
23402539 116 17917138494407697991
23557571 272 17131835399506811535
2748010 2 18269852929430876775
305870 269 18340206297910697686
3248919 1 17968101936191498406
369184 2 18260553316244652427
57812782 119 18335419101249484610
63268167 104 18336827494235530808
8030462 33 18335993033402757046

> <PUBCHEM_SHAPE_MULTIPOLES>
265.52
5.62
1.63
1.09
2.31
0.15
0.13
0.63
0.75
-0.58
0.16
-0.39
-0.02
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.623

> <PUBCHEM_SHAPE_VOLUME>
151.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016788: Metyrosine

Structure for CHEM016788: Metyrosine