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Showing NP-Card for Scytalidamide A (NP0004978)

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Record Information
Version2.0
Created at2020-12-09 02:21:29 UTC
Updated at2021-07-15 16:50:42 UTC
NP-MRD IDNP0004978
Secondary Accession NumbersNone
Natural Product Identification
Common NameScytalidamide A
Provided ByNPAtlasNPAtlas Logo
DescriptionScytalidamide A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Scytalidamide A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Scytalidamide A is found in Scytalidium sp. Scytalidamide A was first documented in 2003 (PMID: 14604343). Based on a literature review very few articles have been published on scytalidamide A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004978 (Scytalidamide A)


  Mrv1652307012118003D          

131135  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004978 (Scytalidamide A)

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
    1.4694   -5.6079    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -6.0147    0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3440   -6.8142    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004978 (Scytalidamide A)


  Mrv1652307012118003D          

131135  0  0  0  0            999 V2000
    1.4694   -5.6079    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -6.0147    0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3440   -6.8142    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -5.0306   -0.4227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2830   -3.7354   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6688   -2.8537    0.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -2.1189    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -2.1292    2.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -1.3240   -0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7258   -2.1174   -0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7404   -2.5505    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814   -1.8544    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090   -2.3423    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053   -3.5211    2.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541   -4.2306    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467   -3.7441    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.1393    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.1154    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    1.4749    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    2.1274   -0.2825 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8663    2.2658   -1.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2783    2.6501   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    1.7280   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222    2.0688   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9824    3.3920   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969    4.3457   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    3.9762   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    3.4515    0.3258 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    3.6124    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.5078    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    5.6577    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    4.6321   -0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9549    4.9061    0.9454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3756    6.1854    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    6.2371    2.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    7.4290    2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    8.6013    2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    8.5752    1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    7.3727    1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    3.7193   -1.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    3.1915   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1608   -0.3001    2.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    0.3766    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124   -2.1552   -1.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -3.0171   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606   -2.7009   -2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -3.1029   -3.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -2.9177   -2.2710 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7906   -3.5601   -3.5643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4162   -4.9598   -3.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8504   -5.1197   -2.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0405   -4.0783   -1.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -4.0343   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5205   -5.8628    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -4.5829    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -6.8282    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -6.7103   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0283   -4.9446   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -5.5490   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -3.1872   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2754   -2.9701   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -1.4725   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434   -0.9254    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -1.7469    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -3.9151    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3157   -5.1634    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -4.3298    0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.2666    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    1.7948   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.3552   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3257    3.0310   -2.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0403    3.6808   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    5.3908   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1

> <INCHI_KEY>
SQMTYAXLBXITMO-UJKKYYSESA-N

> <FORMULA>
C50H67N7O7

> <MOLECULAR_WEIGHT>
878.128

> <EXACT_MASS>
877.510197525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
97.04107996515843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.874350029333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23242472664002

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.791437147157591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.781430468741194

> <JCHEM_POLAR_SURFACE_AREA>
177.33

> <JCHEM_REFRACTIVITY>
244.48180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004978 (Scytalidamide A)

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
    1.4694   -5.6079    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434   -6.0147    0.6722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3440   -6.8142    0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794   -5.0306   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -3.7354   -0.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6688   -2.8537    0.7422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495   -2.1189    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004978 (Scytalidamide A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.469  -5.608   2.004  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.943  -6.015   0.672  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.344  -6.814   0.796  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.979  -5.031  -0.423  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.283  -3.735  -0.288  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.669  -2.854   0.742  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.849  -2.119   0.899  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.372  -2.129   2.074  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.574  -1.324  -0.136  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.726  -2.117  -0.710  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.740  -2.551   0.227  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.881  -1.854   0.490  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.809  -2.342   1.421  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.605  -3.521   2.091  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.454  -4.231   1.830  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.547  -3.744   0.913  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.091  -0.139   0.499  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.510   1.115   0.683  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.317   1.475   1.923  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.065   2.127  -0.283  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.866   2.266  -1.536  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.278   2.650  -1.374  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.293   1.728  -1.239  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.622   2.069  -1.085  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.982   3.392  -1.063  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.997   4.346  -1.195  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.656   3.976  -1.350  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.052   3.451   0.326  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.095   3.612   1.377  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.215   4.508   0.007  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.856   5.658   0.010  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.197   4.632  -0.325  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.955   4.906   0.945  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.376   6.185   1.493  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.631   6.237   2.412  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.143   7.429   2.873  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.621   8.601   2.389  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.400   8.575   1.456  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.878   7.373   1.027  0.00  0.00           C+0
HETATM   40  N   UNK     0      -0.758   3.719  -1.253  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.000   3.192  -1.498  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.541   3.431  -2.660  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.922   2.344  -0.663  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.157   1.582   0.350  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.913   3.352  -0.047  0.00  0.00           C+0
HETATM   46  N   UNK     0      -3.784   1.535  -1.526  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.071   0.211  -1.657  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.526  -0.286  -2.752  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.798  -0.828  -0.963  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.766  -1.009   0.491  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.278   0.070   1.368  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.161  -0.300   2.853  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.749   0.377   1.167  0.00  0.00           C+0
HETATM   54  N   UNK     0      -4.712  -2.155  -1.575  0.00  0.00           N+0
HETATM   55  C   UNK     0      -5.873  -3.017  -1.212  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.761  -2.701  -2.421  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.231  -3.103  -3.567  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.304  -2.918  -2.271  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.791  -3.560  -3.564  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.416  -4.960  -3.454  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.850  -5.120  -2.011  0.00  0.00           C+0
HETATM   62  N   UNK     0      -2.041  -4.078  -1.381  0.00  0.00           N+0
HETATM   63  C   UNK     0      -1.199  -4.034  -0.257  0.00  0.00           C+0
HETATM   64  O   UNK     0      -1.782  -4.277   0.869  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.926  -6.258   2.761  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.521  -5.863   2.143  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.208  -4.583   2.326  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.698  -6.828   0.333  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.018  -6.710  -0.062  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.833  -6.632   1.793  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.141  -7.932   0.842  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.028  -4.945  -0.843  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.452  -5.549  -1.302  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.463  -3.187  -1.262  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.043  -2.717   1.530  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.915  -1.092  -1.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.275  -2.970  -1.296  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.162  -1.472  -1.533  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.143  -0.925   0.010  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.704  -1.747   1.594  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.317  -3.915   2.820  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.316  -5.163   2.372  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.666  -4.330   0.735  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.078  -0.267   0.907  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.047   1.795  -0.609  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.842   1.355  -2.173  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.326   3.031  -2.171  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.081   0.669  -1.262  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.398   1.300  -0.979  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.040   3.681  -0.939  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.299   5.391  -1.174  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.951   4.789  -1.456  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.657   3.668   2.382  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.508   4.654   1.203  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.938   2.951   1.235  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.283   5.664  -0.871  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.834   4.161   1.728  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.972   5.174   0.666  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.026   5.311   2.788  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.942   7.478   3.605  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.976   9.562   2.705  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.794   9.513   1.090  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.689   7.372   0.286  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.006   3.391  -1.947  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.330   0.494   0.246  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.076   1.832   0.327  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.545   1.856   1.376  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.899   4.324  -0.579  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.947   3.001  -0.066  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.608   3.453   1.017  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.275   2.239  -2.223  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.957  -0.619  -1.137  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.396  -1.918   0.758  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.772  -1.315   0.902  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.764   1.030   1.283  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.079  -0.440   3.039  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.771  -1.184   3.046  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.587   0.563   3.405  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.423  -0.421   1.502  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.961   0.750   0.139  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.960   1.258   1.835  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.779  -2.413  -1.008  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.147  -3.686  -2.054  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.630  -3.630  -0.319  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.705  -2.087  -1.956  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.281  -3.019  -4.393  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.706  -3.604  -3.605  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.600  -5.669  -3.707  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.225  -5.119  -4.163  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.921  -4.999  -1.865  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.621  -6.151  -1.712  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69   70   71                                             
CONECT    4    2    5   72   73                                             
CONECT    5    4    6   63   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   79                                                  
CONECT   13   12   14   80                                                  
CONECT   14   13   15   81                                                  
CONECT   15   14   16   82                                                  
CONECT   16   15   11   83                                                  
CONECT   17    9   18   84                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28   85                                             
CONECT   21   20   22   86   87                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24   88                                                  
CONECT   24   23   25   89                                                  
CONECT   25   24   26   90                                                  
CONECT   26   25   27   91                                                  
CONECT   27   26   22   92                                                  
CONECT   28   20   29   30                                                  
CONECT   29   28   93   94   95                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40   96                                             
CONECT   33   32   34   97   98                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35   37  100                                                  
CONECT   37   36   38  101                                                  
CONECT   38   37   39  102                                                  
CONECT   39   38   34  103                                                  
CONECT   40   32   41  104                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43  105  106  107                                             
CONECT   45   43  108  109  110                                             
CONECT   46   43   47  111                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54  112                                             
CONECT   50   49   51  113  114                                             
CONECT   51   50   52   53  115                                             
CONECT   52   51  116  117  118                                             
CONECT   53   51  119  120  121                                             
CONECT   54   49   55   56                                                  
CONECT   55   54  122  123  124                                             
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62  125                                             
CONECT   59   58   60  126  127                                             
CONECT   60   59   61  128  129                                             
CONECT   61   60   62  130  131                                             
CONECT   62   61   63   58                                                  
CONECT   63   62   64    5                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   58                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
CONECT  131   61                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  270    0
END
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3D PDB for NP0004978 (Scytalidamide A)

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SMILES for NP0004978 (Scytalidamide A)
[H]N1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@]1([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0004978 (Scytalidamide A)
InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3S,9S,12S,15S,18S,23AS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)hexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptoneChEBI
Chemical FormulaC50H67N7O7
Average Mass878.1280 Da
Monoisotopic Mass877.51020 Da
IUPAC Name(3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
Traditional Name(3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI Identifier
InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1
InChI KeySQMTYAXLBXITMO-UJKKYYSESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Scytalidium sp.NPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.66ALOGPS
logP4.87ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.79ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area177.33 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity244.48 m³·mol⁻¹ChemAxon
Polarizability97.04 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004294  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10479722  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID66456  
Good Scents IDNot Available
References
General References
  1. Gu W, Silverman RB: Solid-phase total synthesis of scytalidamide A. J Org Chem. 2003 Nov 14;68(23):8774-9. doi: 10.1021/jo0346712. [PubMed:14604343  ]