Np mrd loader

Showing NP-Card for Brunsvicamide C (NP0006499)

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Record Information
Version2.0
Created at2020-12-09 03:30:00 UTC
Updated at2021-07-15 16:54:58 UTC
NP-MRD IDNP0006499
Secondary Accession NumbersNone
Natural Product Identification
Common NameBrunsvicamide C
Provided ByNPAtlasNPAtlas Logo
Description Brunsvicamide C is found in Tychonema. Brunsvicamide C was first documented in 2006 (PMID: 16884299). Based on a literature review very few articles have been published on Brunsvicamide C.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006499 (Brunsvicamide C)


  Mrv1652307012119053D          

127129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006499 (Brunsvicamide C)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   11.3531   -0.1460   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    0.3665   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438   -0.2679   -1.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861   -1.7832   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    0.1036    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1013   -0.4863    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.1575    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    1.2858    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -0.4285    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006499 (Brunsvicamide C)


  Mrv1652307012119053D          

127129  0  0  0  0            999 V2000
   11.3531   -0.1460   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    0.3665   -1.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2438   -0.2679   -1.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861   -1.7832   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    0.1036    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1013   -0.4863    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.1575    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    1.2858    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -0.4285    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.1866    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4654    0.6196    0.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8432    2.0259   -0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2252    3.0995    0.4862 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1339    3.7414   -0.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1853    4.3354    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    3.6372    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6334   -0.2402    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3480   -1.2513    0.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8705    0.3666   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -0.4403   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    0.1667   -2.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -1.3761   -0.7547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1427   -2.3195   -1.9004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1621   -3.2262   -2.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7567   -4.2124   -1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -2.5581   -3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5292   -2.0410    0.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5959   -1.9338    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -1.7764    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937   -2.0049    1.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3617   -3.4434    1.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1255   -4.0677    2.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -3.5480    0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -1.1771    2.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.6292    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -0.8619    3.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1113   -0.5397    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -1.4373    1.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3515   -0.2184    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6220   -0.4937   -3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931   -0.9447   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9404    0.6666   -2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5257    1.4641   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627    0.1076   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7270   -0.0545   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9874   -2.0543   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410   -2.3209   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967   -2.0820   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120    1.1685    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -1.4033   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -1.3384    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    1.1570    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    0.6755    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.0776   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.0825   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    2.0952   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    3.8568    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    2.6045    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    2.9126   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    4.5277   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    5.3525    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.4674   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    2.7730   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253    3.5306    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    5.8409    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    8.0090    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9271    8.1068   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799    6.0713   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    3.8798   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078    1.0618    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -1.1189    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    0.2433    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699    1.5940    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2578   -2.3127    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1440   -4.4051   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5562   -4.5422   -0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9057   -2.6177   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8270    0.8007    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2083    0.7057    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -0.4364   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813    0.9364   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8429   -2.9548   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0514   -0.9336    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758    0.6692    2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63127  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H64N8O10/c1-8-28(6)38(44(61)62)52-45(63)50-32-20-14-15-21-46-39(56)33(23-29-16-10-9-11-17-29)48-41(58)35(24-36(55)30-18-12-13-19-31(30)47-25-54)53(7)43(60)34(22-26(2)3)49-42(59)37(27(4)5)51-40(32)57/h9-13,16-19,25-28,32-35,37-38H,8,14-15,20-24H2,1-7H3,(H,46,56)(H,47,54)(H,48,58)(H,49,59)(H,51,57)(H,61,62)(H2,50,52,63)/t28-,32+,33+,34+,35-,37+,38-/m1/s1

> <INCHI_KEY>
HQMATMGVGJKSPD-MMHNDARSSA-N

> <FORMULA>
C45H64N8O10

> <MOLECULAR_WEIGHT>
877.053

> <EXACT_MASS>
876.474540293

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.26753143234068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-({[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxoethyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.246339506333335

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.798019650860605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8776549149809423

> <JCHEM_POLAR_SURFACE_AREA>
261.31

> <JCHEM_REFRACTIVITY>
233.40140000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-({[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxoethyl]-12-isopropyl-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006499 (Brunsvicamide C)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   11.3531   -0.1460   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    0.3665   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2438   -0.2679   -1.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4861   -1.7832   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    0.1036    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1013   -0.4863    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    0.1575    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1405    1.2858    1.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -0.4285    0.5574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079    0.1866    1.1271 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4654    0.6196    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    2.0259   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252    3.0995    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    3.7414   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    4.3354    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    3.6372    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    3.7647    2.4657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.6869    0.5266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1076    3.4165    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    4.7030   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590    5.8620    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    7.0763   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    7.1306   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    5.9914   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    4.7937   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8237    0.6822    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006499 (Brunsvicamide 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  C   UNK     0      11.353  -0.146  -2.339  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.621   0.367  -1.086  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.244  -0.268  -1.072  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.486  -1.783  -1.029  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.422   0.104   0.127  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.101  -0.486   0.073  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.954   0.158   0.621  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.141   1.286   1.175  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.665  -0.429   0.557  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.508   0.187   1.127  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.465   0.620   0.137  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.843   2.026  -0.349  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.225   3.099   0.486  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.134   3.741  -0.373  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.185   4.335   0.546  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.840   3.637   1.211  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.034   3.765   2.466  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.793   2.687   0.527  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.108   3.417   0.517  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.062   4.703  -0.204  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.759   5.862   0.470  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.711   7.076  -0.174  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.972   7.131  -1.524  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.279   5.991  -2.238  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.318   4.794  -1.558  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.816   1.431   1.253  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.824   0.682   1.773  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.930   0.553   3.045  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.942  -0.095   1.056  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.200   0.452   1.576  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.518   0.034   1.180  0.00  0.00           C+0
HETATM   32  O   UNK     0      -7.444   0.958   1.408  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.057  -1.163   0.593  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.297  -2.306   0.477  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.786  -3.531   0.021  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.098  -3.625  -0.339  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.885  -2.477  -0.231  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.389  -1.268   0.221  0.00  0.00           C+0
HETATM   39  N   UNK     0      -9.230  -0.164   0.151  0.00  0.00           N+0
HETATM   40  C   UNK     0     -10.633  -0.240   0.149  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.348  -1.251   0.220  0.00  0.00           O+0
HETATM   42  N   UNK     0      -3.734  -0.088  -0.360  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.870   0.367  -1.166  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.567  -0.440  -1.066  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.398   0.167  -2.208  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.482  -1.376  -0.755  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.143  -2.320  -1.900  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.162  -3.226  -2.401  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.757  -4.212  -1.458  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.299  -2.558  -3.148  0.00  0.00           C+0
HETATM   51  N   UNK     0      -1.529  -2.041   0.503  0.00  0.00           N+0
HETATM   52  C   UNK     0      -0.596  -1.934   1.565  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.943  -1.776   2.760  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.894  -2.005   1.315  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.362  -3.443   1.422  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.125  -4.068   2.761  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.784  -3.548   0.938  0.00  0.00           C+0
HETATM   58  N   UNK     0       1.597  -1.177   2.239  0.00  0.00           N+0
HETATM   59  C   UNK     0       2.869  -0.629   2.177  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.631  -0.862   3.199  0.00  0.00           O+0
HETATM   61  C   UNK     0       9.111  -0.540   1.333  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.466  -1.437   1.972  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.351  -0.218   1.763  0.00  0.00           O+0
HETATM   64  H   UNK     0      10.622  -0.494  -3.090  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.093  -0.945  -2.046  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.940   0.667  -2.790  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.526   1.464  -1.223  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.263   0.108  -0.255  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.727  -0.055  -2.009  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.987  -2.054  -0.081  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.541  -2.321  -1.108  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.097  -2.082  -1.925  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.412   1.169   0.390  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.970  -1.403  -0.377  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.577  -1.338   0.073  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.852   1.157   1.619  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.477   0.676   0.654  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.452  -0.078  -0.740  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.551   2.083  -1.417  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.944   2.095  -0.269  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.942   3.857   0.839  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.770   2.604   1.371  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.681   2.913  -0.960  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.569   4.528  -1.003  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.263   5.353   0.735  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.421   2.467  -0.489  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.821   2.773  -0.033  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.525   3.531   1.530  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.554   5.841   1.532  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.468   8.009   0.353  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.927   8.107  -2.007  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.480   6.071  -3.307  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.561   3.880  -2.124  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.808   1.062   1.405  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.799  -1.119   1.531  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.157   0.243   2.720  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.170   1.594   1.614  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.258  -2.313   0.737  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.144  -4.405  -0.055  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.556  -4.542  -0.701  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.906  -2.618  -0.549  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.827   0.801   0.038  0.00  0.00           H+0
HETATM  103  H   UNK     0     -11.208   0.706   0.076  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.460  -0.436  -1.597  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.481   0.936  -2.071  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.431   1.151  -0.621  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.503  -0.764  -0.705  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.159  -2.828  -1.707  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.883  -1.613  -2.752  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.664  -3.865  -3.208  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.662  -3.840  -0.934  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.012  -4.666  -0.758  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.128  -5.069  -2.063  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.983  -2.062  -2.430  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.953  -3.333  -3.647  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.922  -1.888  -3.926  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.335  -2.711   0.694  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.029  -1.628   0.307  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.734  -4.061   0.699  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.895  -5.170   2.639  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.078  -4.065   3.338  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.286  -3.642   3.307  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.843  -2.955  -0.006  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.481  -3.120   1.666  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.052  -4.591   0.648  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.051  -0.934   3.144  0.00  0.00           H+0
HETATM  127  H   UNK     0      10.676   0.669   2.075  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4    5   69                                             
CONECT    4    3   70   71   72                                             
CONECT    5    3    6   61   73                                             
CONECT    6    5    7   74                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   75                                                  
CONECT   10    9   11   59   76                                             
CONECT   11   10   12   77   78                                             
CONECT   12   11   13   79   80                                             
CONECT   13   12   14   81   82                                             
CONECT   14   13   15   83   84                                             
CONECT   15   14   16   85                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26   86                                             
CONECT   19   18   20   87   88                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   89                                                  
CONECT   22   21   23   90                                                  
CONECT   23   22   24   91                                                  
CONECT   24   23   25   92                                                  
CONECT   25   24   20   93                                                  
CONECT   26   18   27   94                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42   95                                             
CONECT   30   29   31   96   97                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   98                                                  
CONECT   35   34   36   99                                                  
CONECT   36   35   37  100                                                  
CONECT   37   36   38  101                                                  
CONECT   38   37   39   33                                                  
CONECT   39   38   40  102                                                  
CONECT   40   39   41  103                                                  
CONECT   41   40                                                            
CONECT   42   29   43   44                                                  
CONECT   43   42  104  105  106                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51  107                                             
CONECT   47   46   48  108  109                                             
CONECT   48   47   49   50  110                                             
CONECT   49   48  111  112  113                                             
CONECT   50   48  114  115  116                                             
CONECT   51   46   52  117                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58  118                                             
CONECT   55   54   56   57  119                                             
CONECT   56   55  120  121  122                                             
CONECT   57   55  123  124  125                                             
CONECT   58   54   59  126                                                  
CONECT   59   58   60   10                                                  
CONECT   60   59                                                            
CONECT   61    5   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  127                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   11                                                            
CONECT   78   11                                                            
CONECT   79   12                                                            
CONECT   80   12                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   63                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0006499 (Brunsvicamide C)

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SMILES for NP0006499 (Brunsvicamide C)
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1N([H])C([H])=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0006499 (Brunsvicamide C)
InChI=1S/C45H64N8O10/c1-8-28(6)38(44(61)62)52-45(63)50-32-20-14-15-21-46-39(56)33(23-29-16-10-9-11-17-29)48-41(58)35(24-36(55)30-18-12-13-19-31(30)47-25-54)53(7)43(60)34(22-26(2)3)49-42(59)37(27(4)5)51-40(32)57/h9-13,16-19,25-28,32-35,37-38H,8,14-15,20-24H2,1-7H3,(H,46,56)(H,47,54)(H,48,58)(H,49,59)(H,51,57)(H,61,62)(H2,50,52,63)/t28-,32+,33+,34+,35-,37+,38-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3R)-2-({[(3S,6R,9S,12S,15S)-3-benzyl-2,5,11,14-tetrahydroxy-6-(2-{2-[(hydroxymethylidene)amino]phenyl}-2-oxoethyl)-7-methyl-9-(2-methylpropyl)-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoateGenerator
Chemical FormulaC45H64N8O10
Average Mass877.0530 Da
Monoisotopic Mass876.47454 Da
IUPAC Name(2R,3R)-2-({[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxoethyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
Traditional Name(2R,3R)-2-({[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxoethyl]-12-isopropyl-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)C2=CC=CC=C2NC=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O
InChI Identifier
InChI=1S/C45H64N8O10/c1-8-28(6)38(44(61)62)52-45(63)50-32-20-14-15-21-46-39(56)33(23-29-16-10-9-11-17-29)48-41(58)35(24-36(55)30-18-12-13-19-31(30)47-25-54)53(7)43(60)34(22-26(2)3)49-42(59)37(27(4)5)51-40(32)57/h9-13,16-19,25-28,32-35,37-38H,8,14-15,20-24H2,1-7H3,(H,46,56)(H,47,54)(H,48,58)(H,49,59)(H,51,57)(H,61,62)(H2,50,52,63)/t28-,32+,33+,34+,35-,37+,38-/m1/s1
InChI KeyHQMATMGVGJKSPD-MMHNDARSSA-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
TychonemaNPAtlas
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
logP2.54ALOGPS
logP3.25ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area261.31 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity233.4 m³·mol⁻¹ChemAxon
Polarizability94.27 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003385  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146682035  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Muller D, Krick A, Kehraus S, Mehner C, Hart M, Kupper FC, Saxena K, Prinz H, Schwalbe H, Janning P, Waldmann H, Konig GM: Brunsvicamides A-C: sponge-related cyanobacterial peptides with Mycobacterium tuberculosis protein tyrosine phosphatase inhibitory activity. J Med Chem. 2006 Aug 10;49(16):4871-8. doi: 10.1021/jm060327w. [PubMed:16884299  ]