NP-MRD: Showing NP-Card for LP2006 (NP0016268)

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Record Information

Version

1.0

Created at

2021-01-06 01:17:31 UTC

Updated at

2021-07-15 17:22:14 UTC

NP-MRD ID

NP0016268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LP2006

Provided By

NPAtlas

Description

LP2006 is found in Nocardiopsis alba. It was first documented in 2017 (PMID: 28244986). Based on a literature review very few articles have been published on LP2006.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107143D          

262269  0  0  0  0            999 V2000
   -9.3915    6.8822  -11.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    5.9618  -11.8387 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8461    6.8082  -13.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6342    4.7609  -12.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5658    3.9009  -13.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1140    2.6736  -12.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7555    1.7039  -13.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0292    2.2035  -11.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3357    1.7511  -12.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.1766    2.6666  -13.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.6448    3.9304  -12.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.5490    4.6545  -13.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1539    0.2449   -4.8750 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.1151    0.6834   -3.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.7069   -5.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -0.0063   -4.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0380   -0.0155   -8.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -1.1167   -8.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -1.8154   -8.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4598   -2.8399   -8.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -1.6487   -7.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1425    0.2410   -4.8995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -0.2589   -3.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9951   -0.7797   -4.0904 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6635   -1.4210   -3.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.7828   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.4418   -1.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -1.4782   -0.7914 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0412   -2.9537   -0.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7912   -3.7109   -0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -5.1133   -1.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -3.1830   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -1.2365    0.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.4738    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    0.0668    0.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -0.1749    2.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7667    0.0538    3.2645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3570   -0.6546    4.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0473   -1.9454    4.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872   -2.8036    3.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750   -2.3185    5.8962 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2668   -2.3759    7.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3736   -2.0227    8.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6944   -3.4615   10.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2831   -7.3684   11.1876 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564   -8.3524   11.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5448   -2.5630   11.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3715   -2.0113   11.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -2.2209   12.3947 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -2.2401   13.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8433   -1.7285   12.1818 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9075   -2.6876   12.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9557   -3.1184   11.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562   -2.1982   10.9100 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9539   -1.8654   11.7518 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9272    2.4837    6.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

262269  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107143D          

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M  END
> <DATABASE_ID>
NP0016268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])SSC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C88H121N27O24S2/c1-42(2)70-83(135)104-51(21-12-26-95-87(91)92)74(126)113-71(43(3)4)84(136)112-62(86(138)139)41-141-140-40-61(81(133)114-70)111-80(132)60(39-116)110-76(128)56(31-46-36-98-50-20-11-9-18-48(46)50)106-79(131)59(34-69(122)123)108-77(129)57(32-64(89)117)107-73(125)52-24-25-66(119)99-37-67(120)101-53(22-13-27-96-88(93)94)85(137)115-28-14-23-63(115)82(134)109-58(33-65(90)118)78(130)105-55(30-45-35-97-49-19-10-8-17-47(45)49)72(124)100-38-68(121)102-54(75(127)103-52)29-44-15-6-5-7-16-44/h5-11,15-20,35-36,42-43,51-63,70-71,97-98,116H,12-14,21-34,37-41H2,1-4H3,(H2,89,117)(H2,90,118)(H,99,119)(H,100,124)(H,101,120)(H,102,121)(H,103,127)(H,104,135)(H,105,130)(H,106,131)(H,107,125)(H,108,129)(H,109,134)(H,110,128)(H,111,132)(H,112,136)(H,113,126)(H,114,133)(H,122,123)(H,138,139)(H4,91,92,95)(H4,93,94,96)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-/m0/s1

> <INCHI_KEY>
DGLXWTNAXWDXII-QUIRKDHJSA-N

> <FORMULA>
C88H121N27O24S2

> <MOLECULAR_WEIGHT>
2005.22

> <EXACT_MASS>
2003.851920232

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
262

> <JCHEM_AVERAGE_POLARIZABILITY>
203.67977224550512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,10S,13S,16R)-16-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,6S,12S,15S,23S,28aS)-12-benzyl-23-(3-carbamimidamidopropyl)-3-(carbamoylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,18,21,24-octaoxo-octacosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclohexacosan-15-yl]formamido}-3-carbamoylpropanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-10-(3-carbamimidamidopropyl)-6,9,12,15-tetraoxo-7,13-bis(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid

> <JCHEM_LOGP>
-13.309608965918336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7039176397459372

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.989711522092568

> <JCHEM_PKA_STRONGEST_BASIC>
12.31459363311881

> <JCHEM_POLAR_SURFACE_AREA>
822.3000000000001

> <JCHEM_REFRACTIVITY>
521.5918000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7S,10S,13S,16R)-16-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,6S,12S,15S,23S,28aS)-12-benzyl-23-(3-carbamimidamidopropyl)-3-(carbamoylmethyl)-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,18,21,24-octaoxo-icosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclohexacosan-15-yl]formamido}-3-carbamoylpropanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-10-(3-carbamimidamidopropyl)-7,13-diisopropyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

262269  0  0  0  0  0  0  0  0999 V2000
   -9.3915    6.8822  -11.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    5.9618  -11.8387 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8461    6.8082  -13.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6342    4.7609  -12.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5658    3.9009  -13.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1140    2.6736  -12.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7555    1.7039  -13.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0292    2.2035  -11.6984 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.3357    1.7511  -12.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1766    2.6666  -13.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6448    3.9304  -12.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5490    4.6545  -13.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1566    5.2379  -14.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8396    5.0198  -15.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0260    6.0910  -14.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1239    2.8943  -10.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7587    2.4811   -9.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0011    3.2913   -8.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1194    1.2158   -8.7614 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.1663    0.2902   -8.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2699   -0.0747   -9.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7599    0.7514   -6.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2249    1.5311   -7.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8652    1.4001   -7.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2300    2.5088   -7.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9482    0.2651   -7.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2417    0.0712   -6.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107    0.4584   -6.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285    1.0074   -7.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539    0.2449   -4.8750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8062    1.0916   -3.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1151    0.6834   -3.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8178    0.7069   -5.0214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -0.0063   -4.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867   -1.1659   -4.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    0.8689   -5.1427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4788    1.1718   -6.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.0388   -7.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.0155   -8.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -1.1167   -8.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -1.8154   -8.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -3.0096   -9.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -3.5844   -8.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -2.8399   -8.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
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HETATM    2  C   UNK     0     -10.385   5.962 -11.839  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.846   6.808 -13.040  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.634   4.761 -12.401  0.00  0.00           C+0
HETATM    5  N   UNK     0     -10.566   3.901 -13.054  0.00  0.00           N+0
HETATM    6  C   UNK     0     -11.114   2.674 -12.748  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.755   1.704 -13.554  0.00  0.00           O+0
HETATM    8  C   UNK     0     -12.029   2.204 -11.698  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.336   1.751 -12.240  0.00  0.00           C+0
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HETATM   11  C   UNK     0     -14.645   3.930 -12.409  0.00  0.00           C+0
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HETATM  103  C   UNK     0      12.163  -1.346   7.337  0.00  0.00           C+0
HETATM  104  C   UNK     0      13.121  -0.266   7.074  0.00  0.00           C+0
HETATM  105  C   UNK     0      14.233   0.080   7.808  0.00  0.00           C+0
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HETATM  108  C   UNK     0      14.252   2.626   5.356  0.00  0.00           C+0
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HETATM  110  C   UNK     0      12.344   1.946   4.152  0.00  0.00           C+0
HETATM  111  C   UNK     0      12.179   0.901   5.013  0.00  0.00           C+0
HETATM  112  C   UNK     0      13.023   0.663   6.073  0.00  0.00           C+0
HETATM  113  C   UNK     0      10.350   0.300   7.561  0.00  0.00           C+0
HETATM  114  O   UNK     0      10.919   1.424   7.901  0.00  0.00           O+0
HETATM  115  N   UNK     0       9.258   0.443   6.696  0.00  0.00           N+0
HETATM  116  C   UNK     0       7.883  -0.008   6.895  0.00  0.00           C+0
HETATM  117  C   UNK     0       7.098   1.231   7.189  0.00  0.00           C+0
HETATM  118  O   UNK     0       7.317   1.672   8.384  0.00  0.00           O+0
HETATM  119  N   UNK     0       6.216   1.909   6.356  0.00  0.00           N+0
HETATM  120  C   UNK     0       4.964   1.505   5.776  0.00  0.00           C+0
HETATM  121  C   UNK     0       3.927   2.484   6.298  0.00  0.00           C+0
HETATM  122  C   UNK     0       3.764   2.508   7.740  0.00  0.00           C+0
HETATM  123  C   UNK     0       2.788   1.777   8.416  0.00  0.00           C+0
HETATM  124  C   UNK     0       2.717   1.843   9.794  0.00  0.00           C+0
HETATM  125  C   UNK     0       3.565   2.600  10.526  0.00  0.00           C+0
HETATM  126  C   UNK     0       4.545   3.341   9.889  0.00  0.00           C+0
HETATM  127  C   UNK     0       4.613   3.271   8.517  0.00  0.00           C+0
HETATM  128  C   UNK     0       5.085   1.779   4.288  0.00  0.00           C+0
HETATM  129  O   UNK     0       5.136   3.016   4.013  0.00  0.00           O+0
HETATM  130  N   UNK     0       5.135   0.818   3.282  0.00  0.00           N+0
HETATM  131  C   UNK     0      -8.514  -1.055  -7.990  0.00  0.00           C+0
HETATM  132  S   UNK     0      -8.425  -1.304  -9.803  0.00  0.00           S+0
HETATM  133  S   UNK     0      -7.085   0.085 -10.692  0.00  0.00           S+0
HETATM  134  C   UNK     0      -8.032   1.077 -11.889  0.00  0.00           C+0
HETATM  135  C   UNK     0      -7.234   2.292 -12.348  0.00  0.00           C+0
HETATM  136  C   UNK     0      -7.198   2.436 -13.813  0.00  0.00           C+0
HETATM  137  O   UNK     0      -7.385   3.555 -14.329  0.00  0.00           O+0
HETATM  138  O   UNK     0      -6.971   1.354 -14.609  0.00  0.00           O+0
HETATM  139  N   UNK     0      -7.528   3.477 -11.595  0.00  0.00           N+0
HETATM  140  C   UNK     0      -8.754   4.126 -11.430  0.00  0.00           C+0
HETATM  141  O   UNK     0      -9.205   4.184 -10.212  0.00  0.00           O+0
HETATM  142  H   UNK     0      -8.809   6.407 -10.353  0.00  0.00           H+0
HETATM  143  H   UNK     0      -8.740   7.384 -11.915  0.00  0.00           H+0
HETATM  144  H   UNK     0      -9.932   7.739 -10.661  0.00  0.00           H+0
HETATM  145  H   UNK     0     -11.261   5.732 -11.251  0.00  0.00           H+0
HETATM  146  H   UNK     0      -9.995   7.415 -13.426  0.00  0.00           H+0
HETATM  147  H   UNK     0     -11.231   6.221 -13.867  0.00  0.00           H+0
HETATM  148  H   UNK     0     -11.606   7.548 -12.683  0.00  0.00           H+0
HETATM  149  H   UNK     0      -8.981   5.273 -13.197  0.00  0.00           H+0
HETATM  150  H   UNK     0     -10.911   4.306 -14.003  0.00  0.00           H+0
HETATM  151  H   UNK     0     -11.522   1.182 -11.392  0.00  0.00           H+0
HETATM  152  H   UNK     0     -13.229   0.768 -12.796  0.00  0.00           H+0
HETATM  153  H   UNK     0     -13.994   1.432 -11.367  0.00  0.00           H+0
HETATM  154  H   UNK     0     -15.108   2.085 -13.315  0.00  0.00           H+0
HETATM  155  H   UNK     0     -13.730   2.918 -14.030  0.00  0.00           H+0
HETATM  156  H   UNK     0     -13.767   4.645 -12.312  0.00  0.00           H+0
HETATM  157  H   UNK     0     -15.145   3.852 -11.447  0.00  0.00           H+0
HETATM  158  H   UNK     0     -16.559   4.726 -13.013  0.00  0.00           H+0
HETATM  159  H   UNK     0     -15.598   5.429 -16.542  0.00  0.00           H+0
HETATM  160  H   UNK     0     -13.620   6.448 -13.730  0.00  0.00           H+0
HETATM  161  H   UNK     0     -13.579   6.365 -15.515  0.00  0.00           H+0
HETATM  162  H   UNK     0     -12.528   3.883 -10.517  0.00  0.00           H+0
HETATM  163  H   UNK     0     -10.549   0.739  -9.580  0.00  0.00           H+0
HETATM  164  H   UNK     0     -11.687  -0.711  -7.927  0.00  0.00           H+0
HETATM  165  H   UNK     0     -14.037   0.743  -9.098  0.00  0.00           H+0
HETATM  166  H   UNK     0     -12.875  -0.299 -10.119  0.00  0.00           H+0
HETATM  167  H   UNK     0     -13.833  -0.962  -8.700  0.00  0.00           H+0
HETATM  168  H   UNK     0     -12.029   0.665  -6.063  0.00  0.00           H+0
HETATM  169  H   UNK     0     -13.682   0.134  -6.652  0.00  0.00           H+0
HETATM  170  H   UNK     0     -13.145   1.781  -6.961  0.00  0.00           H+0
HETATM  171  H   UNK     0     -10.770   1.957  -6.830  0.00  0.00           H+0
HETATM  172  H   UNK     0      -7.130   0.580  -8.317  0.00  0.00           H+0
HETATM  173  H   UNK     0      -7.856  -0.361  -5.578  0.00  0.00           H+0
HETATM  174  H   UNK     0      -5.246  -0.806  -4.582  0.00  0.00           H+0
HETATM  175  H   UNK     0      -5.244   0.983  -2.842  0.00  0.00           H+0
HETATM  176  H   UNK     0      -5.786   2.155  -4.122  0.00  0.00           H+0
HETATM  177  H   UNK     0      -7.553   1.353  -2.970  0.00  0.00           H+0
HETATM  178  H   UNK     0      -3.736   1.753  -5.293  0.00  0.00           H+0
HETATM  179  H   UNK     0      -1.541   1.754  -4.565  0.00  0.00           H+0
HETATM  180  H   UNK     0      -2.556   1.437  -6.781  0.00  0.00           H+0
HETATM  181  H   UNK     0      -0.894   2.056  -6.850  0.00  0.00           H+0
HETATM  182  H   UNK     0       0.834   0.732  -8.174  0.00  0.00           H+0
HETATM  183  H   UNK     0       0.898  -1.454  -9.535  0.00  0.00           H+0
HETATM  184  H   UNK     0      -0.793  -3.566  -9.959  0.00  0.00           H+0
HETATM  185  H   UNK     0      -2.970  -4.515  -9.416  0.00  0.00           H+0
HETATM  186  H   UNK     0      -4.466  -3.200  -7.846  0.00  0.00           H+0
HETATM  187  H   UNK     0      -3.738  -1.105  -6.954  0.00  0.00           H+0
HETATM  188  H   UNK     0       0.463   0.092  -5.843  0.00  0.00           H+0
HETATM  189  H   UNK     0       2.551   0.199  -4.353  0.00  0.00           H+0
HETATM  190  H   UNK     0       3.135  -2.009  -5.346  0.00  0.00           H+0
HETATM  191  H   UNK     0       1.864  -1.162  -6.255  0.00  0.00           H+0
HETATM  192  H   UNK     0      -0.840  -3.246  -5.371  0.00  0.00           H+0
HETATM  193  H   UNK     0       2.872  -2.475  -3.082  0.00  0.00           H+0
HETATM  194  H   UNK     0       4.971  -1.059  -0.928  0.00  0.00           H+0
HETATM  195  H   UNK     0       4.687  -3.210  -1.861  0.00  0.00           H+0
HETATM  196  H   UNK     0       4.665  -3.316  -0.104  0.00  0.00           H+0
HETATM  197  H   UNK     0       2.867  -5.751  -0.430  0.00  0.00           H+0
HETATM  198  H   UNK     0       2.979  -5.447  -2.210  0.00  0.00           H+0
HETATM  199  H   UNK     0       2.650  -1.670   0.928  0.00  0.00           H+0
HETATM  200  H   UNK     0       4.532  -1.147   3.353  0.00  0.00           H+0
HETATM  201  H   UNK     0       2.469   1.115   3.285  0.00  0.00           H+0
HETATM  202  H   UNK     0       2.129  -0.416   2.461  0.00  0.00           H+0
HETATM  203  H   UNK     0       2.483   0.031   5.393  0.00  0.00           H+0
HETATM  204  H   UNK     0       1.232  -0.808   4.471  0.00  0.00           H+0
HETATM  205  H   UNK     0       4.798  -2.601   5.736  0.00  0.00           H+0
HETATM  206  H   UNK     0       2.450  -1.666   7.430  0.00  0.00           H+0
HETATM  207  H   UNK     0       2.937  -3.429   7.441  0.00  0.00           H+0
HETATM  208  H   UNK     0       6.153  -3.001   8.818  0.00  0.00           H+0
HETATM  209  H   UNK     0       3.706  -3.929  10.049  0.00  0.00           H+0
HETATM  210  H   UNK     0       5.268  -5.070  11.536  0.00  0.00           H+0
HETATM  211  H   UNK     0       6.667  -4.323  10.711  0.00  0.00           H+0
HETATM  212  H   UNK     0       5.898  -5.286   8.541  0.00  0.00           H+0
HETATM  213  H   UNK     0       4.611  -6.153   9.421  0.00  0.00           H+0
HETATM  214  H   UNK     0       7.632  -6.352   9.949  0.00  0.00           H+0
HETATM  215  H   UNK     0       6.601  -7.576   9.151  0.00  0.00           H+0
HETATM  216  H   UNK     0       5.411  -7.044  11.687  0.00  0.00           H+0
HETATM  217  H   UNK     0       7.261 -10.252  12.502  0.00  0.00           H+0
HETATM  218  H   UNK     0       8.700  -7.215  12.551  0.00  0.00           H+0
HETATM  219  H   UNK     0       9.117  -8.886  12.069  0.00  0.00           H+0
HETATM  220  H   UNK     0       4.298  -2.057  14.150  0.00  0.00           H+0
HETATM  221  H   UNK     0       5.614  -3.212  14.300  0.00  0.00           H+0
HETATM  222  H   UNK     0       6.796  -1.326  15.252  0.00  0.00           H+0
HETATM  223  H   UNK     0       5.473  -0.247  14.713  0.00  0.00           H+0
HETATM  224  H   UNK     0       7.989  -0.436  13.559  0.00  0.00           H+0
HETATM  225  H   UNK     0       6.561   0.362  12.822  0.00  0.00           H+0
HETATM  226  H   UNK     0       7.020  -1.266  11.216  0.00  0.00           H+0
HETATM  227  H   UNK     0       9.169  -4.125  11.659  0.00  0.00           H+0
HETATM  228  H   UNK     0       9.180  -1.236  10.822  0.00  0.00           H+0
HETATM  229  H   UNK     0      10.561  -1.486  12.769  0.00  0.00           H+0
HETATM  230  H   UNK     0      11.550  -1.000  11.406  0.00  0.00           H+0
HETATM  231  H   UNK     0      13.744  -2.296  12.450  0.00  0.00           H+0
HETATM  232  H   UNK     0      13.015  -3.110  13.862  0.00  0.00           H+0
HETATM  233  H   UNK     0       9.547  -2.360   7.540  0.00  0.00           H+0
HETATM  234  H   UNK     0      11.415  -0.552   9.146  0.00  0.00           H+0
HETATM  235  H   UNK     0      12.679  -2.193   7.827  0.00  0.00           H+0
HETATM  236  H   UNK     0      11.832  -1.739   6.342  0.00  0.00           H+0
HETATM  237  H   UNK     0      14.535  -0.518   8.673  0.00  0.00           H+0
HETATM  238  H   UNK     0      15.631   1.666   7.629  0.00  0.00           H+0
HETATM  239  H   UNK     0      15.091   3.306   5.509  0.00  0.00           H+0
HETATM  240  H   UNK     0      13.494   3.666   3.626  0.00  0.00           H+0
HETATM  241  H   UNK     0      11.647   2.092   3.339  0.00  0.00           H+0
HETATM  242  H   UNK     0      11.363   0.191   4.858  0.00  0.00           H+0
HETATM  243  H   UNK     0       9.370   0.954   5.764  0.00  0.00           H+0
HETATM  244  H   UNK     0       7.541  -0.468   5.938  0.00  0.00           H+0
HETATM  245  H   UNK     0       7.808  -0.669   7.758  0.00  0.00           H+0
HETATM  246  H   UNK     0       6.492   2.918   6.103  0.00  0.00           H+0
HETATM  247  H   UNK     0       4.758   0.462   5.951  0.00  0.00           H+0
HETATM  248  H   UNK     0       4.194   3.532   5.985  0.00  0.00           H+0
HETATM  249  H   UNK     0       2.936   2.293   5.823  0.00  0.00           H+0
HETATM  250  H   UNK     0       2.106   1.176   7.863  0.00  0.00           H+0
HETATM  251  H   UNK     0       1.932   1.246  10.276  0.00  0.00           H+0
HETATM  252  H   UNK     0       3.508   2.656  11.610  0.00  0.00           H+0
HETATM  253  H   UNK     0       5.226   3.942  10.473  0.00  0.00           H+0
HETATM  254  H   UNK     0       5.367   3.838   8.012  0.00  0.00           H+0
HETATM  255  H   UNK     0       6.033   0.806   2.683  0.00  0.00           H+0
HETATM  256  H   UNK     0      -7.824  -1.875  -7.582  0.00  0.00           H+0
HETATM  257  H   UNK     0      -9.482  -1.315  -7.566  0.00  0.00           H+0
HETATM  258  H   UNK     0      -8.893   1.487 -11.311  0.00  0.00           H+0
HETATM  259  H   UNK     0      -8.363   0.469 -12.723  0.00  0.00           H+0
HETATM  260  H   UNK     0      -6.160   1.989 -12.106  0.00  0.00           H+0
HETATM  261  H   UNK     0      -7.242   1.263 -15.577  0.00  0.00           H+0
HETATM  262  H   UNK     0      -6.657   3.898 -11.080  0.00  0.00           H+0
CONECT    1    2  142  143  144                                             
CONECT    2    1    3    4  145                                             
CONECT    3    2  146  147  148                                             
CONECT    4    2    5  140  149                                             
CONECT    5    4    6  150                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16  151                                             
CONECT    9    8   10  152  153                                             
CONECT   10    9   11  154  155                                             
CONECT   11   10   12  156  157                                             
CONECT   12   11   13  158                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13  159                                                       
CONECT   15   13  160  161                                                  
CONECT   16    8   17  162                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23  163                                             
CONECT   20   19   21   22  164                                             
CONECT   21   20  165  166  167                                             
CONECT   22   20  168  169  170                                             
CONECT   23   19   24  171                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27  131  172                                             
CONECT   27   26   28  173                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33  174                                             
CONECT   31   30   32  175  176                                             
CONECT   32   31  177                                                       
CONECT   33   30   34  178                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   47  179                                             
CONECT   37   36   38  180  181                                             
CONECT   38   37   39   46                                                  
CONECT   39   38   40  182                                                  
CONECT   40   39   41  183                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43  184                                                  
CONECT   43   42   44  185                                                  
CONECT   44   43   45  186                                                  
CONECT   45   44   46  187                                                  
CONECT   46   45   38   41                                                  
CONECT   47   36   48  188                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55  189                                             
CONECT   51   50   52  190  191                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  192                                                       
CONECT   55   50   56  193                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63  194                                             
CONECT   59   58   60  195  196                                             
CONECT   60   59   61   62                                                  
CONECT   61   60  197  198                                                  
CONECT   62   60                                                            
CONECT   63   58   64  199                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67  130  200                                             
CONECT   67   66   68  201  202                                             
CONECT   68   67   69  203  204                                             
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72  205                                                  
CONECT   72   71   73  206  207                                             
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76  208                                                  
CONECT   76   75   77   84  209                                             
CONECT   77   76   78  210  211                                             
CONECT   78   77   79  212  213                                             
CONECT   79   78   80  214  215                                             
CONECT   80   79   81  216                                                  
CONECT   81   80   82   83                                                  
CONECT   82   81  217                                                       
CONECT   83   81  218  219                                                  
CONECT   84   76   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   90                                                  
CONECT   87   86   88  220  221                                             
CONECT   88   87   89  222  223                                             
CONECT   89   88   90  224  225                                             
CONECT   90   89   91   86  226                                             
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94  227                                                  
CONECT   94   93   95   99  228                                             
CONECT   95   94   96  229  230                                             
CONECT   96   95   97   98                                                  
CONECT   97   96  231  232                                                  
CONECT   98   96                                                            
CONECT   99   94  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102  233                                                  
CONECT  102  101  103  113  234                                             
CONECT  103  102  104  235  236                                             
CONECT  104  103  105  112                                                  
CONECT  105  104  106  237                                                  
CONECT  106  105  107  238                                                  
CONECT  107  106  108  112                                                  
CONECT  108  107  109  239                                                  
CONECT  109  108  110  240                                                  
CONECT  110  109  111  241                                                  
CONECT  111  110  112  242                                                  
CONECT  112  111  104  107                                                  
CONECT  113  102  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113  116  243                                                  
CONECT  116  115  117  244  245                                             
CONECT  117  116  118  119                                                  
CONECT  118  117                                                            
CONECT  119  117  120  246                                                  
CONECT  120  119  121  128  247                                             
CONECT  121  120  122  248  249                                             
CONECT  122  121  123  127                                                  
CONECT  123  122  124  250                                                  
CONECT  124  123  125  251                                                  
CONECT  125  124  126  252                                                  
CONECT  126  125  127  253                                                  
CONECT  127  126  122  254                                                  
CONECT  128  120  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128   66  255                                                  
CONECT  131   26  132  256  257                                             
CONECT  132  131  133                                                       
CONECT  133  132  134                                                       
CONECT  134  133  135  258  259                                             
CONECT  135  134  136  139  260                                             
CONECT  136  135  137  138                                                  
CONECT  137  136                                                            
CONECT  138  136  261                                                       
CONECT  139  135  140  262                                                  
CONECT  140  139  141    4                                                  
CONECT  141  140                                                            
CONECT  142    1                                                            
CONECT  143    1                                                            
CONECT  144    1                                                            
CONECT  145    2                                                            
CONECT  146    3                                                            
CONECT  147    3                                                            
CONECT  148    3                                                            
CONECT  149    4                                                            
CONECT  150    5                                                            
CONECT  151    8                                                            
CONECT  152    9                                                            
CONECT  153    9                                                            
CONECT  154   10                                                            
CONECT  155   10                                                            
CONECT  156   11                                                            
CONECT  157   11                                                            
CONECT  158   12                                                            
CONECT  159   14                                                            
CONECT  160   15                                                            
CONECT  161   15                                                            
CONECT  162   16                                                            
CONECT  163   19                                                            
CONECT  164   20                                                            
CONECT  165   21                                                            
CONECT  166   21                                                            
CONECT  167   21                                                            
CONECT  168   22                                                            
CONECT  169   22                                                            
CONECT  170   22                                                            
CONECT  171   23                                                            
CONECT  172   26                                                            
CONECT  173   27                                                            
CONECT  174   30                                                            
CONECT  175   31                                                            
CONECT  176   31                                                            
CONECT  177   32                                                            
CONECT  178   33                                                            
CONECT  179   36                                                            
CONECT  180   37                                                            
CONECT  181   37                                                            
CONECT  182   39                                                            
CONECT  183   40                                                            
CONECT  184   42                                                            
CONECT  185   43                                                            
CONECT  186   44                                                            
CONECT  187   45                                                            
CONECT  188   47                                                            
CONECT  189   50                                                            
CONECT  190   51                                                            
CONECT  191   51                                                            
CONECT  192   54                                                            
CONECT  193   55                                                            
CONECT  194   58                                                            
CONECT  195   59                                                            
CONECT  196   59                                                            
CONECT  197   61                                                            
CONECT  198   61                                                            
CONECT  199   63                                                            
CONECT  200   66                                                            
CONECT  201   67                                                            
CONECT  202   67                                                            
CONECT  203   68                                                            
CONECT  204   68                                                            
CONECT  205   71                                                            
CONECT  206   72                                                            
CONECT  207   72                                                            
CONECT  208   75                                                            
CONECT  209   76                                                            
CONECT  210   77                                                            
CONECT  211   77                                                            
CONECT  212   78                                                            
CONECT  213   78                                                            
CONECT  214   79                                                            
CONECT  215   79                                                            
CONECT  216   80                                                            
CONECT  217   82                                                            
CONECT  218   83                                                            
CONECT  219   83                                                            
CONECT  220   87                                                            
CONECT  221   87                                                            
CONECT  222   88                                                            
CONECT  223   88                                                            
CONECT  224   89                                                            
CONECT  225   89                                                            
CONECT  226   90                                                            
CONECT  227   93                                                            
CONECT  228   94                                                            
CONECT  229   95                                                            
CONECT  230   95                                                            
CONECT  231   97                                                            
CONECT  232   97                                                            
CONECT  233  101                                                            
CONECT  234  102                                                            
CONECT  235  103                                                            
CONECT  236  103                                                            
CONECT  237  105                                                            
CONECT  238  106                                                            
CONECT  239  108                                                            
CONECT  240  109                                                            
CONECT  241  110                                                            
CONECT  242  111                                                            
CONECT  243  115                                                            
CONECT  244  116                                                            
CONECT  245  116                                                            
CONECT  246  119                                                            
CONECT  247  120                                                            
CONECT  248  121                                                            
CONECT  249  121                                                            
CONECT  250  123                                                            
CONECT  251  124                                                            
CONECT  252  125                                                            
CONECT  253  126                                                            
CONECT  254  127                                                            
CONECT  255  130                                                            
CONECT  256  131                                                            
CONECT  257  131                                                            
CONECT  258  134                                                            
CONECT  259  134                                                            
CONECT  260  135                                                            
CONECT  261  138                                                            
CONECT  262  139                                                            
MASTER        0    0    0    0    0    0    0    0  262    0  538    0
END

RDKit          3D

262269  0  0  0  0  0  0  0  0999 V2000
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    0.5955   -0.2589   -3.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8747   -1.4782   -0.7914 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0412   -2.9537   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value

Source

(4R,7S,10S,13S,16R)-16-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(3S,6S,12S,15S,23S,28as)-12-benzyl-23-(3-carbamimidamidopropyl)-1,4,7,10,13,18,21-heptahydroxy-3-[(C-hydroxycarbonimidoyl)methyl]-6-[(1H-indol-3-yl)methyl]-24-oxo-3H,6H,9H,12H,15H,16H,17H,20H,23H,24H,26H,27H,28H,28ah-pyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclohexacosan-15-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-10-(3-carbamimidamidopropyl)-6,9,12,15-tetrahydroxy-7,13-bis(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadeca-5,8,11,14-tetraene-4-carboxylate

Generator

Chemical Formula

C₈₈H₁₂₁N₂₇O₂₄S₂

Average Mass

2005.2200 Da

Monoisotopic Mass

2003.85192 Da

IUPAC Name

(4R,7S,10S,13S,16R)-16-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,6S,12S,15S,23S,28aS)-12-benzyl-23-(3-carbamimidamidopropyl)-3-(carbamoylmethyl)-6-[(1H-indol-3-yl)methyl]-1,4,7,10,13,18,21,24-octaoxo-octacosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclohexacosan-15-yl]formamido}-3-carbamoylpropanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-10-(3-carbamimidamidopropyl)-6,9,12,15-tetraoxo-7,13-bis(propan-2-yl)-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid

Traditional Name

(4R,7S,10S,13S,16R)-16-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,6S,12S,15S,23S,28aS)-12-benzyl-23-(3-carbamimidamidopropyl)-3-(carbamoylmethyl)-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,18,21,24-octaoxo-icosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22-octaazacyclohexacosan-15-yl]formamido}-3-carbamoylpropanamido]-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-10-(3-carbamimidamidopropyl)-7,13-diisopropyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(C)C

InChI Identifier

InChI=1S/C88H121N27O24S2/c1-42(2)70-83(135)104-51(21-12-26-95-87(91)92)74(126)113-71(43(3)4)84(136)112-62(86(138)139)41-141-140-40-61(81(133)114-70)111-80(132)60(39-116)110-76(128)56(31-46-36-98-50-20-11-9-18-48(46)50)106-79(131)59(34-69(122)123)108-77(129)57(32-64(89)117)107-73(125)52-24-25-66(119)99-37-67(120)101-53(22-13-27-96-88(93)94)85(137)115-28-14-23-63(115)82(134)109-58(33-65(90)118)78(130)105-55(30-45-35-97-49-19-10-8-17-47(45)49)72(124)100-38-68(121)102-54(75(127)103-52)29-44-15-6-5-7-16-44/h5-11,15-20,35-36,42-43,51-63,70-71,97-98,116H,12-14,21-34,37-41H2,1-4H3,(H2,89,117)(H2,90,118)(H,99,119)(H,100,124)(H,101,120)(H,102,121)(H,103,127)(H,104,135)(H,105,130)(H,106,131)(H,107,125)(H,108,129)(H,109,134)(H,110,128)(H,111,132)(H,112,136)(H,113,126)(H,114,133)(H,122,123)(H,138,139)(H4,91,92,95)(H4,93,94,96)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-/m0/s1

InChI Key

DGLXWTNAXWDXII-QUIRKDHJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardiopsis alba	NPAtlas	28244986

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-13	ChemAxon
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	12.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	822.3 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	521.59 m³·mol⁻¹	ChemAxon
Polarizability	203.68 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028411

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124080863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tietz JI, Schwalen CJ, Patel PS, Maxson T, Blair PM, Tai HC, Zakai UI, Mitchell DA: A new genome-mining tool redefines the lasso peptide biosynthetic landscape. Nat Chem Biol. 2017 May;13(5):470-478. doi: 10.1038/nchembio.2319. Epub 2017 Feb 28. [PubMed:28244986 ]

Showing NP-Card for LP2006 (NP0016268)

MOL for NP0016268 (LP2006)

3D MOL for NP0016268 (LP2006)

3D SDF for NP0016268 (LP2006)

3D-SDF for NP0016268 (LP2006)

PDB for NP0016268 (LP2006)

3D PDB for NP0016268 (LP2006)

SMILES for NP0016268 (LP2006)

INCHI for NP0016268 (LP2006)

Structure for NP0016268 (LP2006)

3D Structure for NP0016268 (LP2006)