NP-MRD: Showing NP-Card for Saprionide (NP0001514)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-08-21 00:20:44 UTC

Updated at

2021-08-10 02:54:53 UTC

NP-MRD ID

NP0001514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saprionide

Description

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboximidic acid belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring. Saprionide is found in Salvia prionitis . Based on a literature review very few articles have been published on N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboximidic acid.

Structure

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


  Mrv1652311252023522D          

 34 38  0  0  0  0            999 V2000
   -0.9607   -1.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -4.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -4.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -5.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -4.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -4.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -4.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -5.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -2.2964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -3.1214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -3.1214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -6.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1114   -6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5239   -5.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718   -5.2608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -6.2234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -4.7243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 12 26  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END

NP0001514
     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.1150    1.8003    2.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    1.4520    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.0290    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.4948    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.1993   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.4453   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1389   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.2571   -2.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.2946   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.7174   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.5792   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    0.8046    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.4098    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.4919    3.2778 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.3998    2.5816 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    1.9201    2.0744 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.4486    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -0.0996   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -0.5964   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.8513    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -1.3721   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -1.6177   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -1.1003   -2.1631 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.2851   -1.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.0499   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.1353   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.7716   -3.5683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.8629   -1.4947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.9346   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -0.1114    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.0539    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1783    0.1019    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.7792   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -1.7071   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.8455    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1329    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.8390    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.5987    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196   -0.6185    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -1.6164    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400   -2.0527   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -1.0135    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.8458    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -0.1788    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    1.1785   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1371   -1.4172   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -0.1217   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -2.5959   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -2.0676   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30  4  1  0
 26  9  1  0
 34 29  1  0
 25 11  1  0
 23 19  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 31 42  1  0
 31 43  1  0
 32 44  1  0
 32 45  1  0
 33 46  1  0
 33 47  1  0
 34 48  1  0
 34 49  1  0
M  END


  Mrv1652311252023522D          

 34 38  0  0  0  0            999 V2000
   -0.9607   -1.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -4.0569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9802   -4.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -5.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -4.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -4.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -4.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0748   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -5.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037   -4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -3.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892   -2.2964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -3.1214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142   -3.1214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182   -5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044   -6.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1114   -6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5239   -5.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9718   -5.2608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -5.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -6.2234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -4.7243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -3.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -4.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 12 26  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=C(NC(=O)C2=NN3C(N=C(C=C3C(F)(F)F)C3=CC=CS3)=C2Cl)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF3N5O2S2/c22-15-16(19(32)28-20-14(17(26)31)9-4-1-2-5-11(9)34-20)29-30-13(21(23,24)25)8-10(27-18(15)30)12-6-3-7-33-12/h3,6-8H,1-2,4-5H2,(H2,26,31)(H,28,32)

> <INCHI_KEY>
NPVDXHQJLZZVEA-UHFFFAOYSA-N

> <FORMULA>
C21H15ClF3N5O2S2

> <MOLECULAR_WEIGHT>
525.95

> <EXACT_MASS>
525.0307793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46212408885758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
6.374597606333333

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.571190022654037

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.263340305226784

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8959121440062646

> <JCHEM_POLAR_SURFACE_AREA>
102.38

> <JCHEM_REFRACTIVITY>
134.0096

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001514
     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.1150    1.8003    2.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    1.4520    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.0290    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.4948    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.1993   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.4453   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1389   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.2571   -2.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.2946   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.7174   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.5792   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    0.8046    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.4098    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.4919    3.2778 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.3998    2.5816 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    1.9201    2.0744 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.4486    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -0.0996   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -0.5964   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.8513    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -1.3721   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -1.6177   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -1.1003   -2.1631 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.2851   -1.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.0499   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.1353   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.7716   -3.5683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.8629   -1.4947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.9346   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -0.1114    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.0539    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1783    0.1019    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.7792   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -1.7071   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.8455    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1329    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.8390    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.5987    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196   -0.6185    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -1.6164    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400   -2.0527   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -1.0135    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.8458    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -0.1788    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    1.1785   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1371   -1.4172   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -0.1217   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -2.5959   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -2.0676   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30  4  1  0
 26  9  1  0
 34 29  1  0
 25 11  1  0
 23 19  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 31 42  1  0
 31 43  1  0
 32 44  1  0
 32 45  1  0
 33 46  1  0
 33 47  1  0
 34 48  1  0
 34 49  1  0
M  END

HEADER    PROTEIN                                 25-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-NOV-20         0                                  
HETATM    1  N   UNK     0      -1.793  -3.718   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.824  -4.862   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.330  -4.542   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.348  -6.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.253  -7.573   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.793  -7.573   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.563  -8.907   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.793 -10.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.103  -8.907   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -8.008  -7.661   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -9.473  -8.137   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -9.473  -9.677   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -10.807 -10.447   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -12.140  -9.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.140  -8.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.807  -7.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.807  -5.827   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0     -10.807  -4.287   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -9.267  -5.827   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0     -12.347  -5.827   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0     -13.474 -10.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.635 -11.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.141 -12.298   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.911 -10.965   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0     -14.881  -9.820   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      -8.008 -10.152   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      -7.532 -11.617   0.000  0.00  0.00          Cl+0
HETATM   28  S   UNK     0      -2.348  -8.819   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      -0.883  -8.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.883  -6.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.450  -6.033   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.784  -6.803   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.784  -8.343   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.450  -9.113   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   30                                                  
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   14   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   12    9   27                                                  
CONECT   27   26                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29    4   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    NP0001514
HETATM    1  N1  UNL     1      -4.115   1.800   2.640  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.277   1.452   1.618  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.095   2.029   1.579  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.526   0.495   0.519  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.525   0.199  -0.370  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.110   0.445  -0.306  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.283   0.139  -1.405  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.723  -0.257  -2.481  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.162   0.295  -1.166  1.00  0.00           C  
HETATM   10  N3  UNL     1       1.733   0.717  -0.018  1.00  0.00           N  
HETATM   11  N4  UNL     1       3.026   0.579  -0.023  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.942   0.805   0.973  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.510   1.410   2.240  1.00  0.00           C  
HETATM   14  F1  UNL     1       3.468   0.492   3.278  1.00  0.00           F  
HETATM   15  F2  UNL     1       4.411   2.400   2.582  1.00  0.00           F  
HETATM   16  F3  UNL     1       2.231   1.920   2.074  1.00  0.00           F  
HETATM   17  C8  UNL     1       5.246   0.449   0.696  1.00  0.00           C  
HETATM   18  C9  UNL     1       5.627  -0.100  -0.500  1.00  0.00           C  
HETATM   19  C10 UNL     1       6.982  -0.596  -0.721  1.00  0.00           C  
HETATM   20  C11 UNL     1       7.948  -0.851   0.227  1.00  0.00           C  
HETATM   21  C12 UNL     1       9.102  -1.372  -0.190  1.00  0.00           C  
HETATM   22  C13 UNL     1       9.250  -1.618  -1.527  1.00  0.00           C  
HETATM   23  S1  UNL     1       7.737  -1.100  -2.163  1.00  0.00           S  
HETATM   24  N5  UNL     1       4.662  -0.285  -1.438  1.00  0.00           N  
HETATM   25  C14 UNL     1       3.374   0.050  -1.198  1.00  0.00           C  
HETATM   26  C15 UNL     1       2.221  -0.135  -1.942  1.00  0.00           C  
HETATM   27 CL1  UNL     1       2.134  -0.772  -3.568  1.00  0.00          CL  
HETATM   28  S2  UNL     1      -3.248  -0.863  -1.495  1.00  0.00           S  
HETATM   29  C16 UNL     1      -4.806  -0.935  -0.824  1.00  0.00           C  
HETATM   30  C17 UNL     1      -4.724  -0.111   0.270  1.00  0.00           C  
HETATM   31  C18 UNL     1      -6.016  -0.054   1.064  1.00  0.00           C  
HETATM   32  C19 UNL     1      -7.178   0.102   0.145  1.00  0.00           C  
HETATM   33  C20 UNL     1      -7.209  -0.779  -1.050  1.00  0.00           C  
HETATM   34  C21 UNL     1      -6.064  -1.707  -1.153  1.00  0.00           C  
HETATM   35  H1  UNL     1      -4.312   2.845   2.857  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.589   1.133   3.277  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.684   0.839   0.566  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.039   0.599   1.444  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.720  -0.618   1.294  1.00  0.00           H  
HETATM   40  H6  UNL     1       9.935  -1.616   0.508  1.00  0.00           H  
HETATM   41  H7  UNL     1      10.140  -2.053  -2.029  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.140  -1.013   1.620  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.043   0.846   1.729  1.00  0.00           H  
HETATM   44  H10 UNL     1      -8.088  -0.179   0.786  1.00  0.00           H  
HETATM   45  H11 UNL     1      -7.362   1.179  -0.086  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.137  -1.417  -1.065  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.269  -0.122  -1.943  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.136  -2.596  -0.491  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.936  -2.068  -2.180  1.00  0.00           H  
CONECT    1    2   35   36
CONECT    2    3    3    4
CONECT    4    5    5   30
CONECT    5    6   28
CONECT    6    7   37
CONECT    7    8    8    9
CONECT    9   10   10   26
CONECT   10   11
CONECT   11   12   25
CONECT   12   13   17   17
CONECT   13   14   15   16
CONECT   17   18   38
CONECT   18   19   24   24
CONECT   19   20   20   23
CONECT   20   21   39
CONECT   21   22   22   40
CONECT   22   23   41
CONECT   24   25
CONECT   25   26   26
CONECT   26   27
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31
CONECT   31   32   42   43
CONECT   32   33   44   45
CONECT   33   34   46   47
CONECT   34   48   49
END

NP0001514
     RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
   -4.1150    1.8003    2.6395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    1.4520    1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953    2.0290    1.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    0.4948    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.1993   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.4453   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.1389   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.2571   -2.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.2946   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.7174   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.5792   -0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    0.8046    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    1.4098    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.4919    3.2778 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.3998    2.5816 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    1.9201    2.0744 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    0.4486    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6274   -0.0996   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824   -0.5964   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -0.8513    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1016   -1.3721   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -1.6177   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370   -1.1003   -2.1631 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -0.2851   -1.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.0499   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.1353   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -0.7716   -3.5683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485   -0.8629   -1.4947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.9346   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -0.1114    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164   -0.0539    1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1783    0.1019    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2094   -0.7792   -1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -1.7071   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.8455    2.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1329    3.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.8390    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    0.5987    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196   -0.6185    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350   -1.6164    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400   -2.0527   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -1.0135    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.8458    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0875   -0.1788    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3619    1.1785   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1371   -1.4172   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2694   -0.1217   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -2.5959   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9362   -2.0676   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 12 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 30  4  1  0
 26  9  1  0
 34 29  1  0
 25 11  1  0
 23 19  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
 17 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 31 42  1  0
 31 43  1  0
 32 44  1  0
 32 45  1  0
 33 46  1  0
 33 47  1  0
 34 48  1  0
 34 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
N-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboximidate	Generator

Chemical Formula

C₂₁H₁₅ClF₃N₅O₂S₂

Average Mass

525.9500 Da

Monoisotopic Mass

525.03078 Da

IUPAC Name

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

Traditional Name

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C(NC(=O)C2=NN3C(N=C(C=C3C(F)(F)F)C3=CC=CS3)=C2Cl)SC2=C1CCCC2

InChI Identifier

InChI=1S/C21H15ClF3N5O2S2/c22-15-16(19(32)28-20-14(17(26)31)9-4-1-2-5-11(9)34-20)29-30-13(21(23,24)25)8-10(27-18(15)30)12-6-3-7-33-12/h3,6-8H,1-2,4-5H2,(H2,26,31)(H,28,32)

InChI Key

NPVDXHQJLZZVEA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Salvia prionitis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolo[1,5-a]pyrimidines. These are aromatic heterocyclic compounds containing a pyrazolo[3,4-d]pyrimidine ring system, which consists of a pyrazole ring fused to and sharing exactly one nitrogen atom with a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrazolopyrimidines

Sub Class

Pyrazolo[1,5-a]pyrimidines

Direct Parent

Pyrazolo[1,5-a]pyrimidines

Alternative Parents

Substituents

Pyrazolo[1,5-a]pyrimidine
Pyrimidinecarboxamide
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Thiophene carboxamide
Thiophene carboxylic acid or derivatives
Aryl chloride
Aryl halide
Pyrimidine
Azole
Pyrazole
Heteroaromatic compound
Thiophene
Vinylogous halide
Vinylogous amide
Secondary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Alkyl fluoride
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organooxygen compound
Alkyl halide
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.96	ALOGPS
logP	6.37	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.01 m³·mol⁻¹	ChemAxon
Polarizability	49.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2376654

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3123123

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Saprionide (NP0001514)

MOL for NP0001514 (Saprionide)

3D MOL for NP0001514 (Saprionide)

3D SDF for NP0001514 (Saprionide)

3D-SDF for NP0001514 (Saprionide)

PDB for NP0001514 (Saprionide)

3D PDB for NP0001514 (Saprionide)

SMILES for NP0001514 (Saprionide)

INCHI for NP0001514 (Saprionide)

Structure for NP0001514 (Saprionide)

3D Structure for NP0001514 (Saprionide)