NP-MRD: Showing NP-Card for Simplicilliumtide B (NP0043975)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:37 UTC

Updated at

2021-06-22 17:43:37 UTC

NP-MRD ID

NP0043975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Simplicilliumtide B

Description

Simplicilliumtide B belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Simplicilliumtide B is found in Simplicillium obclavatum. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on Simplicilliumtide B (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 28578573).

Structure

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


  Mrv1652306222119432D          

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M  END

NP0043975
     RDKit          3D

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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N4O5/c1-6-18(4)23(29)27(35)32(5)22(16-19-12-8-7-9-13-19)25(33)31-24(17(2)3)26(34)30-21-15-11-10-14-20(21)28(36)37/h7-15,17-18,22-24H,6,16,29H2,1-5H3,(H,30,34)(H,31,33)(H,36,37)/t18-,22-,23+,24+/m1/s1

> <INCHI_KEY>
XTDZXTPSBXVWFR-LKDDOFHYSA-N

> <FORMULA>
C28H38N4O5

> <MOLECULAR_WEIGHT>
510.635

> <EXACT_MASS>
510.28422034

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.63219986440453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-3-methylbutanamido]benzoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.9250320860511143

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.474085978523195

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.556933101077845

> <JCHEM_PKA_STRONGEST_BASIC>
8.198815298968135

> <JCHEM_POLAR_SURFACE_AREA>
141.83

> <JCHEM_REFRACTIVITY>
142.73350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-3-methylbutanamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043975
     RDKit          3D

 75 76  0  0  0  0  0  0  0  0999 V2000
   -5.1673   -4.8654   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -3.7037   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -3.0367   -1.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5272   -2.5591   -2.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.9073   -0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6506   -1.0161   -0.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.1040   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.4110   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.0273    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.2182    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    0.8385    0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1386    1.8359   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    2.6473   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    2.3753   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    3.1918   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    4.2859    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    4.5897    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    3.7742    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.3699    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.4276    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.1305   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.5047    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6504    0.3076   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    0.3539   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.9222   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.5149    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949    1.4319   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    1.8458    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    2.3887    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.5018    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    2.0893    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    2.3512    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    2.0939    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    2.8803    3.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -1.9471   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -2.2187   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.8479    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -4.8961   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -4.9690   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -5.8022   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -4.0016    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -2.9536   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -3.7561   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -2.8310   -3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -1.4763   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -3.0271   -3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216   -2.2960    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -0.6718   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262   -1.3082   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.6583    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    1.1162    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.3566    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.5695    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.3269   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    2.4877   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.5333   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    2.9634   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    4.8969    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    5.4364    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    4.0413    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -0.2294   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.3075    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    1.5459   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    0.9944   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    1.7618    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    2.7142    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.9374    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    3.8060    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -2.1463    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -3.3300   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -1.6837   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -1.9589   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -2.7342    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -2.5070    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -3.8999    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 18 13  1  0
 31 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  1
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 21 61  1  0
 22 62  1  1
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.707   0.637   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      -9.336  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

COMPND    NP0043975
HETATM    1  C1  UNL     1      -5.167  -4.865  -1.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.947  -3.704  -1.010  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.577  -3.037  -1.210  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.527  -2.559  -2.638  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.542  -1.907  -0.218  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.651  -1.016  -0.492  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.309  -1.104  -0.242  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.444  -1.411  -1.094  1.00  0.00           O  
HETATM    9  N2  UNL     1      -2.077  -0.027   0.643  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.087   0.218   1.674  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.967   0.839   0.604  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.139   1.836  -0.558  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.352   2.647  -0.282  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.618   2.375  -0.739  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.698   3.192  -0.400  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.547   4.286   0.393  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.259   4.590   0.877  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.217   3.774   0.531  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.383   0.370   0.738  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.847   0.428   1.962  1.00  0.00           O  
HETATM   21  N3  UNL     1       1.290  -0.130  -0.213  1.00  0.00           N  
HETATM   22  C17 UNL     1       2.630  -0.505   0.180  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.650   0.308  -0.588  1.00  0.00           C  
HETATM   24  O3  UNL     1       3.388   0.354  -1.820  1.00  0.00           O  
HETATM   25  N4  UNL     1       4.739   0.922  -0.009  1.00  0.00           N  
HETATM   26  C19 UNL     1       5.786   1.515   0.534  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.095   1.432  -0.008  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.224   1.846   0.628  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.140   2.389   1.879  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.917   2.502   2.457  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.766   2.089   1.830  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.531   2.351   2.514  1.00  0.00           C  
HETATM   33  O4  UNL     1       3.433   2.094   1.962  1.00  0.00           O  
HETATM   34  O5  UNL     1       4.483   2.880   3.772  1.00  0.00           O  
HETATM   35  C26 UNL     1       2.922  -1.947  -0.158  1.00  0.00           C  
HETATM   36  C27 UNL     1       2.803  -2.219  -1.610  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.100  -2.848   0.735  1.00  0.00           C  
HETATM   38  H1  UNL     1      -6.207  -4.896  -2.336  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.417  -4.969  -2.719  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.109  -5.802  -1.297  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.083  -4.002   0.024  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.754  -2.954  -1.264  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.768  -3.756  -1.040  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.424  -2.831  -3.234  1.00  0.00           H  
HETATM   45  H8  UNL     1      -3.380  -1.476  -2.751  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.651  -3.027  -3.151  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.722  -2.296   0.818  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.696  -0.672  -1.460  1.00  0.00           H  
HETATM   49  H12 UNL     1      -5.526  -1.308  -0.051  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.132  -0.658   2.372  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.840   1.116   2.290  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.055   0.357   1.185  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.128   1.569   1.497  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.277   1.327  -1.510  1.00  0.00           H  
HETATM   55  H18 UNL     1      -0.266   2.488  -0.507  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.793   1.533  -1.365  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.684   2.963  -0.758  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.384   4.897   0.644  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.100   5.436   1.502  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.230   4.041   0.922  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.018  -0.229  -1.198  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.758  -0.307   1.245  1.00  0.00           H  
HETATM   63  H26 UNL     1       5.007   1.546  -1.206  1.00  0.00           H  
HETATM   64  H27 UNL     1       7.202   0.994  -1.004  1.00  0.00           H  
HETATM   65  H28 UNL     1       9.225   1.762   0.183  1.00  0.00           H  
HETATM   66  H29 UNL     1       9.038   2.714   2.377  1.00  0.00           H  
HETATM   67  H30 UNL     1       6.879   2.937   3.460  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.106   3.806   3.988  1.00  0.00           H  
HETATM   69  H32 UNL     1       3.992  -2.146   0.131  1.00  0.00           H  
HETATM   70  H33 UNL     1       2.729  -3.330  -1.736  1.00  0.00           H  
HETATM   71  H34 UNL     1       2.028  -1.684  -2.151  1.00  0.00           H  
HETATM   72  H35 UNL     1       3.796  -1.959  -2.085  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.549  -2.734   1.768  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.057  -2.507   0.838  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.238  -3.900   0.484  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4    5   43
CONECT    4   44   45   46
CONECT    5    6    7   47
CONECT    6   48   49
CONECT    7    8    8    9
CONECT    9   10   11
CONECT   10   50   51   52
CONECT   11   12   19   53
CONECT   12   13   54   55
CONECT   13   14   14   18
CONECT   14   15   56
CONECT   15   16   16   57
CONECT   16   17   58
CONECT   17   18   18   59
CONECT   18   60
CONECT   19   20   20   21
CONECT   21   22   61
CONECT   22   23   35   62
CONECT   23   24   24   25
CONECT   25   26   63
CONECT   26   27   27   31
CONECT   27   28   64
CONECT   28   29   29   65
CONECT   29   30   66
CONECT   30   31   31   67
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   68
CONECT   35   36   37   69
CONECT   36   70   71   72
CONECT   37   73   74   75
END

NP0043975
     RDKit          3D

75 76  0  0  0  0  0  0  0  0999 V2000
   -5.1673   -4.8654   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475   -3.7037   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -3.0367   -1.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5272   -2.5591   -2.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.9073   -0.2183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6506   -1.0161   -0.4922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -1.1040   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.4110   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.0273    0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    0.2182    1.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    0.8385    0.6044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1386    1.8359   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    2.6473   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6178    2.3753   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6981    3.1918   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469    4.2859    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589    4.5897    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    3.7742    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.3699    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474    0.4276    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.1305   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -0.5047    0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6504    0.3076   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880    0.3539   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.9222   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864    1.5149    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949    1.4319   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240    1.8458    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    2.3887    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9170    2.5018    2.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    2.0893    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308    2.3512    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    2.0939    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    2.8803    3.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -1.9471   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -2.2187   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -2.8479    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068   -4.8961   -2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -4.9690   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1093   -5.8022   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0833   -4.0016    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -2.9536   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -3.7561   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -2.8310   -3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -1.4763   -2.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -3.0271   -3.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216   -2.2960    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962   -0.6718   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262   -1.3082   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -0.6583    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    1.1162    2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.3566    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    1.5695    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.3269   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    2.4877   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.5333   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    2.9634   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837    4.8969    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998    5.4364    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    4.0413    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0177   -0.2294   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.3075    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069    1.5459   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    0.9944   -1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    1.7618    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0381    2.7142    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.9374    3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    3.8060    3.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -2.1463    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -3.3300   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -1.6837   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -1.9589   -2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487   -2.7342    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -2.5070    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -3.8999    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 18 13  1  0
 31 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  1
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 21 61  1  0
 22 62  1  1
 25 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2-{[(2S)-2-{[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}benzoate	Generator

Chemical Formula

C₂₈H₃₈N₄O₅

Average Mass

510.6350 Da

Monoisotopic Mass

510.28422 Da

IUPAC Name

2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-3-methylbutanamido]benzoic acid

Traditional Name

2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-N,3-dimethylpentanamido]-3-phenylpropanamido]-3-methylbutanamido]benzoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H](N)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C28H38N4O5/c1-6-18(4)23(29)27(35)32(5)22(16-19-12-8-7-9-13-19)25(33)31-24(17(2)3)26(34)30-21-15-11-10-14-20(21)28(36)37/h7-15,17-18,22-24H,6,16,29H2,1-5H3,(H,30,34)(H,31,33)(H,36,37)/t18-,22-,23+,24+/m1/s1

InChI Key

XTDZXTPSBXVWFR-LKDDOFHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Simplicillium obclavatum	Linigton's dataset	Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi. Eight linear pep...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Isoleucine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.71	ALOGPS
logP	1.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	8.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	142.73 m³·mol⁻¹	ChemAxon
Polarizability	55.63 Å³	ChemAxon
Number of Rings	2	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

58196797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Liang X, Nong XH, Huang ZH, Qi SH: Antifungal and Antiviral Cyclic Peptides from the Deep-Sea-Derived Fungus Simplicillium obclavatum EIODSF 020. J Agric Food Chem. 2017 Jun 28;65(25):5114-5121. doi: 10.1021/acs.jafc.7b01238. Epub 2017 Jun 14. [PubMed:28578573 ]
Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi (2016). Xiao Liang, Xiao-Yong Zhang, Xu-Hua Nong, Jie Wang, Zhong-Hui Huang, Shu-Hua Qi. Eight linear peptides from the deep-sea-derived fungus Simplicillium obclavatum EIODSF 020. Tetrahedron Volume 72, Issue 22, 2 June 2016, Pages 3092-3097. DOI: 10.1016/j.tet.2016.04.032. Tetrahedron.

Showing NP-Card for Simplicilliumtide B (NP0043975)

MOL for NP0043975 (Simplicilliumtide B)

3D MOL for NP0043975 (Simplicilliumtide B)

3D SDF for NP0043975 (Simplicilliumtide B)

3D-SDF for NP0043975 (Simplicilliumtide B)

PDB for NP0043975 (Simplicilliumtide B)

3D PDB for NP0043975 (Simplicilliumtide B)

SMILES for NP0043975 (Simplicilliumtide B)

INCHI for NP0043975 (Simplicilliumtide B)

Structure for NP0043975 (Simplicilliumtide B)

3D Structure for NP0043975 (Simplicilliumtide B)