Np mrd loader

Showing NP-Card for Fuscachelin C (NP0008021)

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Record Information
Version2.0
Created at2020-12-09 05:38:20 UTC
Updated at2021-07-15 16:59:12 UTC
NP-MRD IDNP0008021
Secondary Accession NumbersNone
Natural Product Identification
Common NameFuscachelin C
Provided ByNPAtlasNPAtlas Logo
Description Fuscachelin C is found in Thermobifida fusca. Based on a literature review very few articles have been published on Fuscachelin C.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008021 (Fuscachelin C)


  Mrv1652307012119533D          

136137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008021 (Fuscachelin C)

     RDKit          3D

136137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0008021 (Fuscachelin C)


  Mrv1652307012119533D          

136137  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1

> <INCHI_KEY>
MMPMJMJQRDAXEQ-QUMGSSFMSA-N

> <FORMULA>
C42H62N16O16

> <MOLECULAR_WEIGHT>
1047.054

> <EXACT_MASS>
1046.45296998

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
105.40166268230365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]-2-[2-(2-{5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}acetamido)acetamido]pentanamide

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-8.952473000408906

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.269605647014691

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.793132744664475

> <JCHEM_PKA_STRONGEST_BASIC>
11.031339983229993

> <JCHEM_POLAR_SURFACE_AREA>
546.3799999999999

> <JCHEM_REFRACTIVITY>
255.86340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]-2-[2-(2-{5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}acetamido)acetamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008021 (Fuscachelin C)

     RDKit          3D

136137  0  0  0  0  0  0  0  0999 V2000
   -3.3143   -2.8023    0.2067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.9958   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -2.1187   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.0439   -1.6001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8998    0.0827   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009   -0.4260   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -1.2809   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586   -1.8509   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -3.0817    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.3716   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.0310    0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -0.2595   -0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2505   -0.8592   -1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -1.7734   -1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.4041    0.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    0.6922    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    0.3113   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    1.4298    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    1.5079    1.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7770    2.1196    3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962    2.5492    3.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1110    2.3108    3.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2656    1.9945    2.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844    0.7742    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -0.2671    2.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0106    0.7017    1.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8623   -0.2863    2.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9351    0.3684    3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6594   -0.4125    4.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9891   -0.7443    4.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0078   -0.0056    4.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074   -0.4939    3.9825 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8671    1.4242    4.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.1413    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0712    0.6445   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9071    1.4969   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1512    0.1565   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   -0.7025   -2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2207   -1.0503   -3.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688   -0.5879   -4.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1580    0.2746   -4.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1308    0.7586   -5.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016    0.6169   -2.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0999    1.4610   -2.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -0.4009   -2.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -0.6248   -3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -1.3995   -4.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5668   -0.0446   -4.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2175    0.8318   -3.0728 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4930    1.9546   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219    2.2057   -3.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9762    2.8931   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2624    2.6635   -1.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7343    1.5537   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9063    0.5757   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0776    1.3436    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0022    2.5034    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3499    2.1762    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1972    3.4145    0.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3611    3.9886   -0.4380 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4171    3.9739   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6013    3.3469   -0.6915 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4258    4.6131   -2.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6521    0.0403    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5528   -1.1213    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8107   -1.1709    1.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2597   -2.3648    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0498   -2.4469   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7106   -3.6312   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5563   -4.7776   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7596   -4.6743    0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6277   -5.8335    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1107   -3.5130    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3204   -3.4145    2.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -3.5103   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -2.7429    1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -1.5990   -2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441    0.7048   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437    0.7134   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7326    0.4802   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.3739   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -0.0373   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926   -2.4826   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.7430    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.0311    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830    2.5043    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    1.1508    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2065    1.8609    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1820    3.4280    3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0033    2.7906    2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5455    1.6727    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4071    1.3667    3.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8503   -0.1125    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008021 (Fuscachelin C)

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  N   UNK     0      -3.314  -2.802   0.207  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.198  -1.996  -0.547  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.438  -2.119  -0.288  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.728  -1.044  -1.600  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.900   0.083  -1.072  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.701  -0.426  -0.344  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.806  -1.281  -1.220  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.259  -1.851  -0.387  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.078  -3.082   0.217  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.479  -1.372  -0.135  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.167  -2.031   0.800  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.261  -0.260  -0.665  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.251  -0.859  -1.744  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.052  -1.773  -1.120  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.998   0.404   0.359  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.351   0.692   0.528  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.214   0.311  -0.319  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.841   1.430   1.699  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.291   1.508   1.853  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.777   2.120   3.033  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.796   2.549   3.807  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.111   2.311   3.485  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.266   1.994   2.771  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.684   0.774   2.196  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.992  -0.267   2.208  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.011   0.702   1.543  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.862  -0.286   2.414  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.935   0.368   3.771  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.659  -0.413   4.806  0.00  0.00           C+0
HETATM   30  N   UNK     0      13.989  -0.744   4.478  0.00  0.00           N+0
HETATM   31  C   UNK     0      15.008  -0.006   4.313  0.00  0.00           C+0
HETATM   32  N   UNK     0      16.307  -0.494   3.982  0.00  0.00           N+0
HETATM   33  N   UNK     0      14.867   1.424   4.464  0.00  0.00           N+0
HETATM   34  N   UNK     0      11.057   0.141   0.229  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.071   0.645  -0.637  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.907   1.497  -0.265  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.151   0.157  -2.038  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.171  -0.703  -2.497  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.221  -1.050  -3.849  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.169  -0.588  -4.706  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.158   0.275  -4.253  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.131   0.759  -5.087  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.102   0.617  -2.884  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.100   1.461  -2.481  0.00  0.00           O+0
HETATM   45  N   UNK     0      -4.970  -0.401  -2.127  0.00  0.00           N+0
HETATM   46  C   UNK     0      -5.358  -0.625  -3.430  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.604  -1.399  -4.145  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.567  -0.045  -4.050  0.00  0.00           C+0
HETATM   49  N   UNK     0      -7.218   0.832  -3.073  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.493   1.955  -2.626  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.322   2.206  -3.097  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.976   2.893  -1.609  0.00  0.00           C+0
HETATM   53  N   UNK     0      -8.262   2.664  -1.070  0.00  0.00           N+0
HETATM   54  C   UNK     0      -8.734   1.554  -0.361  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.906   0.576  -0.163  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.078   1.344   0.201  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.002   2.503   0.218  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.350   2.176   0.793  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.197   3.414   0.862  0.00  0.00           C+0
HETATM   60  N   UNK     0     -13.361   3.989  -0.438  0.00  0.00           N+0
HETATM   61  C   UNK     0     -14.417   3.974  -1.149  0.00  0.00           C+0
HETATM   62  N   UNK     0     -15.601   3.347  -0.692  0.00  0.00           N+0
HETATM   63  N   UNK     0     -14.426   4.613  -2.453  0.00  0.00           N+0
HETATM   64  N   UNK     0     -10.652   0.040   0.051  0.00  0.00           N+0
HETATM   65  C   UNK     0     -10.553  -1.121   0.748  0.00  0.00           C+0
HETATM   66  O   UNK     0      -9.811  -1.171   1.804  0.00  0.00           O+0
HETATM   67  C   UNK     0     -11.260  -2.365   0.367  0.00  0.00           C+0
HETATM   68  C   UNK     0     -12.050  -2.447  -0.739  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.711  -3.631  -1.127  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.556  -4.778  -0.354  0.00  0.00           C+0
HETATM   71  C   UNK     0     -11.760  -4.674   0.758  0.00  0.00           C+0
HETATM   72  O   UNK     0     -11.628  -5.833   1.514  0.00  0.00           O+0
HETATM   73  C   UNK     0     -11.111  -3.513   1.142  0.00  0.00           C+0
HETATM   74  O   UNK     0     -10.320  -3.414   2.252  0.00  0.00           O+0
HETATM   75  H   UNK     0      -2.712  -3.510  -0.247  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.212  -2.743   1.249  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.310  -1.599  -2.430  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.544   0.705  -1.932  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.544   0.713  -0.402  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.109   0.504  -0.054  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.923  -0.891   0.635  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.353  -2.090  -1.678  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.349  -0.563  -1.948  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.584  -3.766  -0.102  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.733   0.480  -1.285  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.621  -1.374  -2.506  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.773  -0.037  -2.232  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.393  -2.483  -1.761  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.322   0.743   1.167  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.467   1.031   2.672  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.483   2.504   1.671  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.956   1.151   1.167  0.00  0.00           H+0
HETATM   93  H   UNK     0       8.207   1.861   4.572  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.182   3.428   3.786  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.003   2.791   2.577  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.546   1.673   1.551  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.277  -1.225   2.433  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.837  -0.455   1.956  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.881   0.552   4.102  0.00  0.00           H+0
HETATM  100  H   UNK     0      12.407   1.367   3.713  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.629   0.234   5.744  0.00  0.00           H+0
HETATM  102  H   UNK     0      12.022  -1.312   5.037  0.00  0.00           H+0
HETATM  103  H   UNK     0      16.850  -0.113   3.206  0.00  0.00           H+0
HETATM  104  H   UNK     0      16.701  -1.273   4.567  0.00  0.00           H+0
HETATM  105  H   UNK     0      14.942   1.820   5.396  0.00  0.00           H+0
HETATM  106  H   UNK     0      14.692   2.022   3.630  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.405  -0.577  -0.090  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.398  -1.118  -1.893  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.439  -1.742  -4.197  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.216  -0.841  -5.774  0.00  0.00           H+0
HETATM  111  H   UNK     0      14.861   1.372  -4.843  0.00  0.00           H+0
HETATM  112  H   UNK     0      14.803   1.934  -2.824  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.478   0.174  -1.451  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.280  -0.818  -4.400  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.265   0.553  -4.941  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.203   0.613  -2.756  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.199   2.859  -0.744  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.830   3.952  -1.979  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.982   3.449  -1.220  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.781   1.283   1.368  0.00  0.00           H+0
HETATM  121  H   UNK     0     -10.603   3.352   0.860  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.086   2.938  -0.811  0.00  0.00           H+0
HETATM  123  H   UNK     0     -12.265   1.820   1.866  0.00  0.00           H+0
HETATM  124  H   UNK     0     -12.850   1.352   0.244  0.00  0.00           H+0
HETATM  125  H   UNK     0     -12.802   4.151   1.597  0.00  0.00           H+0
HETATM  126  H   UNK     0     -14.217   3.063   1.200  0.00  0.00           H+0
HETATM  127  H   UNK     0     -16.137   2.814  -1.405  0.00  0.00           H+0
HETATM  128  H   UNK     0     -15.886   3.442   0.294  0.00  0.00           H+0
HETATM  129  H   UNK     0     -13.750   5.351  -2.671  0.00  0.00           H+0
HETATM  130  H   UNK     0     -15.115   4.308  -3.141  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.320   0.014  -0.832  0.00  0.00           H+0
HETATM  132  H   UNK     0     -12.192  -1.575  -1.358  0.00  0.00           H+0
HETATM  133  H   UNK     0     -13.324  -3.679  -2.006  0.00  0.00           H+0
HETATM  134  H   UNK     0     -13.056  -5.690  -0.648  0.00  0.00           H+0
HETATM  135  H   UNK     0     -11.071  -5.862   2.357  0.00  0.00           H+0
HETATM  136  H   UNK     0     -10.133  -4.151   2.908  0.00  0.00           H+0
CONECT    1    2   75   76                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45   77                                             
CONECT    5    4    6   78   79                                             
CONECT    6    5    7   80   81                                             
CONECT    7    6    8   82   83                                             
CONECT    8    7    9   10                                                  
CONECT    9    8   84                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   85                                             
CONECT   13   12   14   86   87                                             
CONECT   14   13   88                                                       
CONECT   15   12   16   89                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   90   91                                             
CONECT   19   18   20   92                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   93   94                                             
CONECT   23   22   24   95                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34   96                                             
CONECT   27   26   28   97   98                                             
CONECT   28   27   29   99  100                                             
CONECT   29   28   30  101  102                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31  103  104                                                  
CONECT   33   31  105  106                                                  
CONECT   34   26   35  107                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39  108                                                  
CONECT   39   38   40  109                                                  
CONECT   40   39   41  110                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  111                                                       
CONECT   43   41   44   37                                                  
CONECT   44   43  112                                                       
CONECT   45    4   46  113                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  114  115                                             
CONECT   49   48   50  116                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  117  118                                             
CONECT   53   52   54  119                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   64  120                                             
CONECT   57   56   58  121  122                                             
CONECT   58   57   59  123  124                                             
CONECT   59   58   60  125  126                                             
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61  127  128                                                  
CONECT   63   61  129  130                                                  
CONECT   64   56   65  131                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   73                                                  
CONECT   68   67   69  132                                                  
CONECT   69   68   70  133                                                  
CONECT   70   69   71  134                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71  135                                                       
CONECT   73   71   74   67                                                  
CONECT   74   73  136                                                       
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    4                                                            
CONECT   78    5                                                            
CONECT   79    5                                                            
CONECT   80    6                                                            
CONECT   81    6                                                            
CONECT   82    7                                                            
CONECT   83    7                                                            
CONECT   84    9                                                            
CONECT   85   12                                                            
CONECT   86   13                                                            
CONECT   87   13                                                            
CONECT   88   14                                                            
CONECT   89   15                                                            
CONECT   90   18                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   29                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   42                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   62                                                            
CONECT  128   62                                                            
CONECT  129   63                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   68                                                            
CONECT  133   69                                                            
CONECT  134   70                                                            
CONECT  135   72                                                            
CONECT  136   74                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  274    0
END
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3D PDB for NP0008021 (Fuscachelin C)

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SMILES for NP0008021 (Fuscachelin C)
[H]ON(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(=O)N([H])[H]
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INCHI for NP0008021 (Fuscachelin C)
InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-5-[(2S)-2-({2-[(2-{[(2R)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-N,3-dihydroxypropanamido]pentanimidateGenerator
Chemical FormulaC42H62N16O16
Average Mass1047.0540 Da
Monoisotopic Mass1046.45297 Da
IUPAC Name(2S)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]-2-[2-(2-{5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}acetamido)acetamido]pentanamide
Traditional Name(2S)-5-[(2S)-2-(2-{2-[(2R)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]acetamido}acetamido)-N,3-dihydroxypropanamido]-2-[2-(2-{5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido}acetamido)acetamido]pentanamide
CAS Registry NumberNot Available
SMILES
NC(N)=NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN(O)C(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)C(N)=O
InChI Identifier
InChI=1S/C42H62N16O16/c43-35(68)23(54-31(64)18-50-29(62)16-52-38(71)24(8-3-13-48-41(44)45)56-36(69)21-6-1-11-27(60)33(21)66)10-5-15-58(74)40(73)26(20-59)55-32(65)19-51-30(63)17-53-39(72)25(9-4-14-49-42(46)47)57-37(70)22-7-2-12-28(61)34(22)67/h1-2,6-7,11-12,23-26,59-61,66-67,74H,3-5,8-10,13-20H2,(H2,43,68)(H,50,62)(H,51,63)(H,52,71)(H,53,72)(H,54,64)(H,55,65)(H,56,69)(H,57,70)(H4,44,45,48)(H4,46,47,49)/t23-,24+,25+,26-/m0/s1
InChI KeyMMPMJMJQRDAXEQ-QUMGSSFMSA-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
Thermobifida fuscaNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP-1.5ALOGPS
logP-9ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.79ChemAxon
pKa (Strongest Basic)11.03ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area546.38 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity255.86 m³·mol⁻¹ChemAxon
Polarizability105.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020355  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442849  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102390328  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References