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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:11:05 UTC

Update Date

2021-09-24 20:11:05 UTC

HMDB ID

HMDB0304859

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rimegepant

Description

Rimegepant belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on Rimegepant.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310211600282D          

 39 44  0  0  1  0            999 V2000
   -2.6972   14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080   14.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   13.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240   14.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132   15.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   15.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   15.5411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9874   13.9060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   12.8967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9936   12.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   11.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159   11.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3335   11.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7566   11.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   11.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833   11.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601   10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   10.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   12.6418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0368   13.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   10.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   10.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   10.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    9.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6496    6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    6.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    5.4633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    5.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9192    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  9  3  1  6  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

HMDB0304859
     RDKit          3D
Rimegepant
 67 72  0  0  0  0  0  0  0  0999 V2000
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   -4.5970   -0.6121   -0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7375   -1.6032   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -2.8779   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 67  1  0
M  END


  Mrv1652310211600282D          

 39 44  0  0  1  0            999 V2000
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304859

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1

> <INCHI_KEY>
KRNAOFGYEFKHPB-ANJVHQHFSA-N

> <FORMULA>
C28H28F2N6O3

> <MOLECULAR_WEIGHT>
534.568

> <EXACT_MASS>
534.219095112

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23288256523186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.9469387892641037

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.696129484155795

> <JCHEM_PKA_STRONGEST_BASIC>
8.946823393501644

> <JCHEM_POLAR_SURFACE_AREA>
113.68

> <JCHEM_REFRACTIVITY>
139.57700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304859
     RDKit          3D
Rimegepant
 67 72  0  0  0  0  0  0  0  0999 V2000
   -5.5113   -1.2617    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970   -0.6121   -0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7375   -1.6032   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -2.8779   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.8660   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.6420   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -2.3720   -2.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.3776   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -0.1311   -2.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6316   -0.1847   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.4110   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.5656   -2.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.5187   -0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.4089    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4270    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -0.6722    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.5210    0.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    1.7732    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    2.1112    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.6360    0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    1.9349    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198    2.2789    0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.3147    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740   -0.0190    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -0.3854    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.6043    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -1.3274   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.7490   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    1.0587   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.4768   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.4443    0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6508    1.1957    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    1.5760    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    2.1981    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079    2.4127    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    2.0090    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    2.2523    4.5573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    1.3957    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    1.0242    2.8650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.0698    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.5073   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.0332   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -3.0376   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -4.8945   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -4.4520   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.2313   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.2439    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.5325    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.2235    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    0.4963    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.4107    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    3.6845    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    1.5923    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5426   -0.7892    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -1.4093    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -2.4006   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -1.1847   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.4660   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.1888   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.0927   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    1.9487   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.1624   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    2.0816   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -0.0301    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    1.4054   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364    2.4998    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    2.8936    3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 31  2  1  0
 38 32  1  0
  8  3  1  0
 28 13  1  0
 26 17  1  0
 26 21  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  4 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  6
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  1
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -5.035  27.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.242  26.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.667  25.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.885  26.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.678  28.068   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.253  28.652   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      -8.896  29.010   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -9.310  25.958   0.000  0.00  0.00           F+0
HETATM    9  C   UNK     0      -6.873  24.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.588  23.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.450  21.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.563  20.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.089  20.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.879  22.156   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.419  22.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.169  20.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.379  19.466   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -8.839  19.489   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -8.338  23.598   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -9.402  24.711   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -6.087  19.163   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.581  18.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.550  19.987   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -4.105  17.378   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.599  17.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.123  15.593   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.153  14.449   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.660  14.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.135  16.234   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.677  12.984   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.213  12.508   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.121  13.278   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.455  12.508   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.455  10.968   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       0.121  10.198   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.213  10.968   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.677  10.492   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.582  11.738   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.122  11.738   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   14    9   20                                                  
CONECT   20   19                                                            
CONECT   21   12   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   30   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0304859
HETATM    1  N1  UNL     1      -5.511  -1.262   0.254  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.597  -0.612  -0.608  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.738  -1.603  -1.290  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.293  -2.878  -1.321  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.561  -3.866  -1.919  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.322  -3.642  -2.475  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.819  -2.372  -2.417  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.501  -1.378  -1.845  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.681  -0.131  -2.017  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.632  -0.185  -1.100  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.666  -0.411  -1.444  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.838  -0.566  -2.737  1.00  0.00           O  
HETATM   13  N3  UNL     1       1.836  -0.519  -0.686  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.749  -0.409   0.729  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.986  -0.427   1.524  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.297  -0.672   0.856  1.00  0.00           C  
HETATM   17  N4  UNL     1       5.123   0.521   0.814  1.00  0.00           N  
HETATM   18  C12 UNL     1       4.637   1.773   0.749  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.429   2.111   0.699  1.00  0.00           O  
HETATM   20  N5  UNL     1       5.659   2.636   0.745  1.00  0.00           N  
HETATM   21  C13 UNL     1       6.812   1.935   0.802  1.00  0.00           C  
HETATM   22  N6  UNL     1       8.120   2.279   0.808  1.00  0.00           N  
HETATM   23  C14 UNL     1       9.093   1.315   0.856  1.00  0.00           C  
HETATM   24  C15 UNL     1       8.774  -0.019   0.898  1.00  0.00           C  
HETATM   25  C16 UNL     1       7.447  -0.385   0.896  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.492   0.604   0.848  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.169  -1.327  -0.484  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.085  -0.749  -1.347  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.521   1.059  -2.052  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.342   1.477  -0.916  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.715   0.444   0.140  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.651   1.196   1.051  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.870   1.576   0.555  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.753   2.198   1.460  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.408   2.413   2.765  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.136   2.009   3.268  1.00  0.00           C  
HETATM   37  F1  UNL     1      -4.781   2.252   4.557  1.00  0.00           F  
HETATM   38  C28 UNL     1      -4.275   1.396   2.374  1.00  0.00           C  
HETATM   39  F2  UNL     1      -3.043   1.024   2.865  1.00  0.00           F  
HETATM   40  H1  UNL     1      -5.120  -2.070   0.777  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.449  -1.507  -0.132  1.00  0.00           H  
HETATM   42  H3  UNL     1      -5.215  -0.033  -1.375  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.274  -3.038  -0.920  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.933  -4.894  -1.999  1.00  0.00           H  
HETATM   45  H6  UNL     1      -1.745  -4.452  -2.946  1.00  0.00           H  
HETATM   46  H7  UNL     1      -1.243  -0.231  -3.088  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.019  -1.244   1.028  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.155   0.533   0.958  1.00  0.00           H  
HETATM   49  H10 UNL     1       2.812  -1.224   2.349  1.00  0.00           H  
HETATM   50  H11 UNL     1       3.075   0.496   2.141  1.00  0.00           H  
HETATM   51  H12 UNL     1       4.843  -1.411   1.481  1.00  0.00           H  
HETATM   52  H13 UNL     1       5.555   3.684   0.700  1.00  0.00           H  
HETATM   53  H14 UNL     1      10.132   1.592   0.861  1.00  0.00           H  
HETATM   54  H15 UNL     1       9.543  -0.789   0.932  1.00  0.00           H  
HETATM   55  H16 UNL     1       7.131  -1.409   0.925  1.00  0.00           H  
HETATM   56  H17 UNL     1       3.971  -2.401  -0.406  1.00  0.00           H  
HETATM   57  H18 UNL     1       5.141  -1.185  -1.024  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.847  -1.466  -2.207  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.395   0.189  -1.840  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.095   1.093  -3.042  1.00  0.00           H  
HETATM   61  H22 UNL     1      -1.799   1.949  -2.236  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.628   2.162  -0.264  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.200   2.082  -1.266  1.00  0.00           H  
HETATM   64  H25 UNL     1      -2.967  -0.030   0.663  1.00  0.00           H  
HETATM   65  H26 UNL     1      -6.219   1.405  -0.474  1.00  0.00           H  
HETATM   66  H27 UNL     1      -7.736   2.500   1.075  1.00  0.00           H  
HETATM   67  H28 UNL     1      -7.058   2.894   3.474  1.00  0.00           H  
CONECT    1    2   40   41
CONECT    2    3   31   42
CONECT    3    4    4    8
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   29   46
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   28
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   27   51
CONECT   17   18   26
CONECT   18   19   19   20
CONECT   20   21   52
CONECT   21   22   22   26
CONECT   22   23
CONECT   23   24   24   53
CONECT   24   25   54
CONECT   25   26   26   55
CONECT   27   28   56   57
CONECT   28   58   59
CONECT   29   30   60   61
CONECT   30   31   62   63
CONECT   31   32   64
CONECT   32   33   33   38
CONECT   33   34   65
CONECT   34   35   35   66
CONECT   35   36   67
CONECT   36   37   38   38
CONECT   38   39
END

HMDB0304859
     RDKit          3D
Rimegepant
 67 72  0  0  0  0  0  0  0  0999 V2000
   -5.5113   -1.2617    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970   -0.6121   -0.6084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7375   -1.6032   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -2.8779   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -3.8660   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -3.6420   -2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -2.3720   -2.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.3776   -1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -0.1311   -2.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6316   -0.1847   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.4110   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -0.5656   -2.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -0.5187   -0.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493   -0.4089    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4270    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -0.6722    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    0.5210    0.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    1.7732    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    2.1112    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6594    2.6360    0.7449 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    1.9349    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198    2.2789    0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    1.3147    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7740   -0.0190    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4469   -0.3854    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.6043    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1686   -1.3274   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.7490   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5213    1.0587   -2.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.4768   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150    0.4443    0.1400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6508    1.1957    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8696    1.5760    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    2.1981    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4079    2.4127    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    2.0090    3.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806    2.2523    4.5573 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    1.3957    2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    1.0242    2.8650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202   -2.0698    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.5073   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -0.0332   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -3.0376   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326   -4.8945   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -4.4520   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.2313   -3.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.2439    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.5325    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   -1.2235    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    0.4963    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.4107    1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    3.6845    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    1.5923    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5426   -0.7892    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   -1.4093    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -2.4006   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1407   -1.1847   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475   -1.4660   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.1888   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.0927   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    1.9487   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    2.1624   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002    2.0816   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668   -0.0301    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2192    1.4054   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7364    2.4998    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0580    2.8936    3.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 31  2  1  0
 38 32  1  0
  8  3  1  0
 28 13  1  0
 26 17  1  0
 26 21  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  6
  4 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  6
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  1
 33 65  1  0
 34 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BMS-927711RIMEGEPANT	ChEMBL
(5S,6S,9R)-5-amino-6-(2,3-Difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta(b)pyridin-9-yl 4-(2-oxo-2,3-dihydro-1H-imidazo(4,5-b)pyridin-1-yl)piperidine-1-carboxylate	MeSH

Chemical Formula

C₂₈H₂₈F₂N₆O₃

Average Molecular Weight

534.568

Monoisotopic Molecular Weight

534.219095112

IUPAC Name

(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

Traditional Name

(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-9-yl 4-{2-oxo-3H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate

CAS Registry Number

Not Available

SMILES

N[C@H]1[C@@H](CC[C@@H](OC(=O)N2CCC(CC2)N2C(=O)NC3=NC=CC=C23)C2=C1C=CC=N2)C1=C(F)C(F)=CC=C1

InChI Identifier

InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1

InChI Key

KRNAOFGYEFKHPB-ANJVHQHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Imidazopyridine
Piperidinecarboxylic acid
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
N-substituted imidazole
Pyridine
Piperidine
Azole
Heteroaromatic compound
Imidazole
Carbamic acid ester
Urea
Azacycle
Organofluoride
Organohalogen compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.68	ALOGPS
logP	2.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	8.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.58 m³·mol⁻¹	ChemAxon
Polarizability	54.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	221.792	32859911
AllCCS	[M+H-H2O]+	220.236	32859911
AllCCS	[M+Na]+	223.602	32859911
AllCCS	[M+NH4]+	223.203	32859911
AllCCS	[M-H]-	214.335	32859911
AllCCS	[M+Na-2H]-	215.609	32859911
AllCCS	[M+HCOO]-	217.159	32859911
DeepCCS	[M-2H]-	254.352	30932474
DeepCCS	[M+Na]+	229.138	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rimegepant,1TMS,isomer #1	C[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4559.3	Semi standard non polar	33892256
Rimegepant,1TMS,isomer #1	C[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	3982.1	Standard non polar	33892256
Rimegepant,1TMS,isomer #1	C[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	5884.8	Standard polar	33892256
Rimegepant,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21	4410.2	Semi standard non polar	33892256
Rimegepant,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21	3896.7	Standard non polar	33892256
Rimegepant,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21	6231.8	Standard polar	33892256
Rimegepant,2TMS,isomer #1	C[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C	4462.9	Semi standard non polar	33892256
Rimegepant,2TMS,isomer #1	C[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C	4051.5	Standard non polar	33892256
Rimegepant,2TMS,isomer #1	C[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C	5569.8	Standard polar	33892256
Rimegepant,2TMS,isomer #2	C[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4479.5	Semi standard non polar	33892256
Rimegepant,2TMS,isomer #2	C[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4029.1	Standard non polar	33892256
Rimegepant,2TMS,isomer #2	C[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	5467.9	Standard polar	33892256
Rimegepant,3TMS,isomer #1	C[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C	4413.2	Semi standard non polar	33892256
Rimegepant,3TMS,isomer #1	C[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C	4086.9	Standard non polar	33892256
Rimegepant,3TMS,isomer #1	C[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C	5162.1	Standard polar	33892256
Rimegepant,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4710.5	Semi standard non polar	33892256
Rimegepant,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4171.8	Standard non polar	33892256
Rimegepant,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	5884.0	Standard polar	33892256
Rimegepant,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21	4550.5	Semi standard non polar	33892256
Rimegepant,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21	4087.0	Standard non polar	33892256
Rimegepant,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N(C2CCN(C(=O)O[C@@H]3CC[C@@H](C4=CC=CC(F)=C4F)[C@H](N)C4=CC=CN=C43)CC2)C2=CC=CN=C21	6147.7	Standard polar	33892256
Rimegepant,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4847.6	Semi standard non polar	33892256
Rimegepant,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4417.3	Standard non polar	33892256
Rimegepant,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)[NH]C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C	5529.9	Standard polar	33892256
Rimegepant,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4745.6	Semi standard non polar	33892256
Rimegepant,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	4403.7	Standard non polar	33892256
Rimegepant,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F	5465.3	Standard polar	33892256
Rimegepant,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4958.3	Semi standard non polar	33892256
Rimegepant,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C	4625.0	Standard non polar	33892256
Rimegepant,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([C@@H]1C2=CC=CN=C2[C@H](OC(=O)N2CCC(N3C(=O)N([Si](C)(C)C(C)(C)C)C4=NC=CC=C43)CC2)CC[C@H]1C1=CC=CC(F)=C1F)[Si](C)(C)C(C)(C)C	5161.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 10V, Positive-QTOF	splash10-014r-0080190000-153c03527a5d7b8ecae6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 20V, Positive-QTOF	splash10-06dj-0190010000-fc12538dc51b6634cf45	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 40V, Positive-QTOF	splash10-0006-8950000000-15562e0931c218ed99b8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 10V, Negative-QTOF	splash10-001i-0151190000-0fbc558cb0ac38cdd1b5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 20V, Negative-QTOF	splash10-001l-0292030000-3d8132f2eb30464953bb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 40V, Negative-QTOF	splash10-001i-0980000000-bc0fa8152bcd6fe57496	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 10V, Positive-QTOF	splash10-0079-0280090000-4f20567d47444b647d01	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 20V, Positive-QTOF	splash10-0671-0080290000-8f7b4b3440e0bfb437df	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 40V, Positive-QTOF	splash10-0a4i-0690010000-d0c737d20d63d360c0eb	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 10V, Negative-QTOF	splash10-001i-0070090000-676c88296ca94b3b75d7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 20V, Negative-QTOF	splash10-00lr-0170390000-f3b5e1daf2eb1e0810b4	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rimegepant 40V, Negative-QTOF	splash10-053r-1940030000-ca6622fb66a865bc602c	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12457

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27289072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Rimegepant (HMDB0304859)

MOL for HMDB0304859 (Rimegepant)

3D MOL for HMDB0304859 (Rimegepant)

3D SDF for HMDB0304859 (Rimegepant)

3D-SDF for HMDB0304859 (Rimegepant)

PDB for HMDB0304859 (Rimegepant)

3D PDB for HMDB0304859 (Rimegepant)

SMILES for HMDB0304859 (Rimegepant)

INCHI for HMDB0304859 (Rimegepant)

Structure for HMDB0304859 (Rimegepant)

3D Structure for HMDB0304859 (Rimegepant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra