NP-MRD: Showing NP-Card for (1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid (NP0245775)

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Record Information

Version

2.0

Created at

2022-09-07 06:58:48 UTC

Updated at

2022-09-07 06:58:49 UTC

NP-MRD ID

NP0245775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid

Description

(1R,3R)-1-[(4S)-5-sulfanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. (1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid is found in Raphanus sativus. Based on a literature review very few articles have been published on (1R,3R)-1-[(4S)-5-sulfanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -0.5161    3.1600    2.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    3.3378    1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    4.3867    1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.4600    0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2685    1.8609    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.4296   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.2000   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2689   -1.4717   -0.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.6684   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -2.7560   -0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -2.6408   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -1.4654   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -0.3763   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.4791   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    0.6355   -0.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5074   -0.0771   -0.2182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6682   -1.0047    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -2.1557    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -2.0163   -1.1402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451   -0.8935   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.2676   -3.0828 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    1.4588    0.8730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    4.6724    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.0917   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    2.4509   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    1.9288    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583   -2.2053   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -3.6719   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -3.4912   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -1.3262   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.5743    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    1.3553   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    0.6867   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.3164    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.5729    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218   -2.0944    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -3.1363    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    0.9601   -3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.8379    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 22  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22  4  1  0
 20 16  1  0
 14  6  1  0
 14  9  1  0
  3 23  1  0
  4 24  1  6
  5 25  1  0
  5 26  1  0
  8 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  6
 22 39  1  0
 16 33  1  1
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 21 38  1  0
M  END


  Mrv1652309072208582D          

 22 25  0  0  1  0            999 V2000
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4479   -1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -2.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -2.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@H]1CC2=C(NC3=CC=CC=C23)[C@H](N1)[C@@H]1CCN=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)/t9-,12+,13+/m0/s1

> <INCHI_KEY>
YHAYSIGUKKXZJH-ZWKOPEQDSA-N

> <FORMULA>
C16H17N3O2S

> <MOLECULAR_WEIGHT>
315.39

> <EXACT_MASS>
315.104147973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.89070001274568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-1-[(4S)-5-sulfanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_LOGP>
-1.3378255249080622

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.818663343760298

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.76071282876531

> <JCHEM_PKA_STRONGEST_BASIC>
9.342914545606057

> <JCHEM_POLAR_SURFACE_AREA>
77.47999999999999

> <JCHEM_REFRACTIVITY>
86.0742

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-1-[(3S)-2-sulfanyl-4,5-dihydro-3H-pyrrol-3-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       9.454   2.739   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.471   4.524   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.838  -2.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.303  -2.635   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.303  -4.175   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.838  -4.651   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.933  -3.405   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       4.393  -3.405   0.000  0.00  0.00           S+0
HETATM   22  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6    9                                                  
CONECT   15    7   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   15    4                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R)-1-[(4S)-5-Sulfanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate	Generator
(1R,3R)-1-[(4S)-5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate	Generator
(1R,3R)-1-[(4S)-5-Sulphanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid	Generator

Chemical Formula

C₁₆H₁₇N₃O₂S

Average Mass

315.3900 Da

Monoisotopic Mass

315.10415 Da

IUPAC Name

(1R,3R)-1-[(4S)-5-sulfanyl-3,4-dihydro-2H-pyrrol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Traditional Name

(1R,3R)-1-[(3S)-2-sulfanyl-4,5-dihydro-3H-pyrrol-3-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@H]1CC2=C(NC3=CC=CC=C23)[C@H](N1)[C@@H]1CCN=C1S

InChI Identifier

InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)/t9-,12+,13+/m0/s1

InChI Key

YHAYSIGUKKXZJH-ZWKOPEQDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Raphanus sativus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrroline
Cyclic imidothioic acid
Amino acid or derivatives
Amino acid
Azacycle
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkylthiol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Secondary aliphatic amine
Amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organosulfur compound
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	-1.3	ChemAxon
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	77.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.07 m³·mol⁻¹	ChemAxon
Polarizability	32.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163186060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid (NP0245775)

MOL for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D MOL for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D SDF for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D-SDF for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

PDB for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D PDB for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

SMILES for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

INCHI for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

Structure for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)

3D Structure for NP0245775 ((1r,3r)-1-[(3s)-2-sulfanyl-4,5-dihydro-3h-pyrrol-3-yl]-1h,2h,3h,4h,9h-pyrido[3,4-b]indole-3-carboxylic acid)