NP-MRD: Showing NP-Card for pseudobulbiferamide A (NP0331779)

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Record Information

Version

2.0

Created at

2023-08-25 00:02:26 UTC

Updated at

2024-09-03 04:16:54 UTC

NP-MRD ID

NP0331779

Natural Product DOI

https://doi.org/10.57994/0852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseudobulbiferamide A

Description

Pseudobulbiferamide A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. pseudobulbiferamide A was first documented in 2023 (PMID: 37713418). Based on a literature review very few articles have been published on pseudobulbiferamide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08252300022D          

 57 59  0  0  1  0            999 V2000
    2.6940   -2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -4.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -3.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5842   -2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -5.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -5.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -5.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -6.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -6.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4639   -6.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -6.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -4.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9061   -5.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -8.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -7.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   -7.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334   -8.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -8.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1815   -9.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866   -9.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283  -10.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -10.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -9.2319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916  -11.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736  -11.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729  -11.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361  -12.5578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1174  -13.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807  -13.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620  -14.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252  -15.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800  -14.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181  -12.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814  -13.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368  -12.2750    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 36  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END


  Mrv2104 08252300022D          

 57 59  0  0  1  0            999 V2000
    2.6940   -2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -4.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -3.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -3.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5842   -2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -1.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316   -1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -5.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -5.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165   -5.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526   -6.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -6.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4639   -6.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -6.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7752   -5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -5.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -4.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9061   -5.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -8.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -7.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4280   -7.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3334   -8.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -8.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1815   -9.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866   -9.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283  -10.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781  -10.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -9.2319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916  -11.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736  -11.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729  -11.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361  -12.5578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1174  -13.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807  -13.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620  -14.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252  -15.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800  -14.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181  -12.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814  -13.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1368  -12.2750    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  0  0  0  0
 40 36  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)N[C@@H](CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H47N11O10S/c1-2-20(44-35(56)45-23(33(54)55)16-19-8-4-3-5-9-19)28(49)40-17-27(48)41-21(10-6-14-39-34(37)38)31(51)46-15-7-11-25(46)30-43-24(18-57-30)29(50)42-22(32(52)53)12-13-26(36)47/h2-5,8-9,18,21-23,25H,6-7,10-17H2,1H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,52,53)(H,54,55)(H4,37,38,39)(H2,44,45,56)/b20-2-/t21-,22-,23-,25-/m0/s1

> <INCHI_KEY>
FHZNFZPPFQDZAE-MKPBVODGSA-N

> <FORMULA>
C35H47N11O10S

> <MOLECULAR_WEIGHT>
813.89

> <EXACT_MASS>
813.322807931

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.30284562194402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid

> <JCHEM_LOGP>
-4.22215950454131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.659626161766121

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.947270347351041

> <JCHEM_PKA_STRONGEST_BASIC>
11.571816503832828

> <JCHEM_POLAR_SURFACE_AREA>
341.21999999999997

> <JCHEM_REFRACTIVITY>
213.17530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-23         0                                  
HETATM    1  C   UNK     0       5.029  -5.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.641  -6.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.723  -7.827   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.193  -7.650   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.581  -6.237   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.499  -5.000   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       1.051  -6.060   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.439  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.091  -4.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.703  -3.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.232  -2.881   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.844  -1.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.926  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.397  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.785  -1.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.357  -3.411   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.745  -1.997   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.887  -3.587   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.417 -10.477   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.865  -9.417   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       7.476 -10.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.006 -11.007   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.924  -9.770   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       9.618 -12.420   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.148 -12.596   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.066 -11.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.596 -11.536   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.514 -10.300   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.044 -10.477   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.961  -9.240   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.350  -7.827   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      18.491  -9.417   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      11.760 -14.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.842 -15.246   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      13.290 -14.186   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      14.332 -13.052   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.732 -13.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.556 -15.223   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.046 -15.528   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.405 -16.928   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      14.162 -18.270   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      13.120 -19.403   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.719 -18.763   0.000  0.00  0.00           C+0
HETATM   45  S   UNK     0      11.896 -17.233   0.000  0.00  0.00           S+0
HETATM   46  C   UNK     0      13.424 -20.913   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.884 -21.404   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      12.269 -21.932   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      12.574 -23.441   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.419 -24.460   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.724 -25.969   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.569 -26.988   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      10.874 -28.498   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0       9.109 -26.497   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.034 -23.932   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.339 -25.442   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      15.189 -22.913   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₇N₁₁O₁₀S

Average Mass

813.8900 Da

Monoisotopic Mass

813.32281 Da

IUPAC Name

(2S)-2-({2-[(2S)-1-[(2S)-5-carbamimidamido-2-{2-[(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enamido]acetamido}pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl}formamido)-4-carbamoylbutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C35H47N11O10S/c1-2-20(44-35(56)45-23(33(54)55)16-19-8-4-3-5-9-19)28(49)40-17-27(48)41-21(10-6-14-39-34(37)38)31(51)46-15-7-11-25(46)30-43-24(18-57-30)29(50)42-22(32(52)53)12-13-26(36)47/h2-5,8-9,18,21-23,25H,6-7,10-17H2,1H3,(H2,36,47)(H,40,49)(H,41,48)(H,42,50)(H,52,53)(H,54,55)(H4,37,38,39)(H2,44,45,56)/b20-2-/t21-,22-,23-,25-/m0/s1

InChI Key

FHZNFZPPFQDZAE-MKPBVODGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
FAILED_TO_DETECT NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microbulbifer sp. MKSA007		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Phenylalanine or derivatives
Arginine or derivatives
Glutamine or derivatives
N-acyl-l-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
N-carbamoyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-glutamine
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Thiazolecarboxylic acid or derivatives
Thiazolecarboxamide
N-acylpyrrolidine
Heterocyclic fatty acid
Branched fatty acid
2,4-disubstituted 1,3-thiazole
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Thiazole
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Carbonic acid derivative
Imidothioester
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Imidothioic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Imine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-4.2	ChemAxon
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	11.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	341.22 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	213.18 m³·mol⁻¹	ChemAxon
Polarizability	80.3 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.3c00595

Showing NP-Card for pseudobulbiferamide A (NP0331779)

MOL for NP0331779 (pseudobulbiferamide A)

3D MOL for NP0331779 (pseudobulbiferamide A)

3D SDF for NP0331779 (pseudobulbiferamide A)

3D-SDF for NP0331779 (pseudobulbiferamide A)

PDB for NP0331779 (pseudobulbiferamide A)

3D PDB for NP0331779 (pseudobulbiferamide A)

SMILES for NP0331779 (pseudobulbiferamide A)

INCHI for NP0331779 (pseudobulbiferamide A)

Structure for NP0331779 (pseudobulbiferamide A)

3D Structure for NP0331779 (pseudobulbiferamide A)