NP-MRD: Showing NP-Card for Longibrachin LGA I (NP0080694)

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Record Information

Version

1.0

Created at

2022-04-29 01:41:32 UTC

Updated at

2022-04-29 01:41:32 UTC

NP-MRD ID

NP0080694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Longibrachin LGA I

Description

(2R)-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-1-{[(1R)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Longibrachin LGA I is found in Trichoderma longibrachiatum. Based on a literature review very few articles have been published on (2R)-2-{[(2R)-1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-{[(2R)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-2-methylpropylidene)amino]propylidene]amino}-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-1-{[(1R)-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203412D          

137138  0  0  1  0            999 V2000
   31.8647   -4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6932   -5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3342   -5.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8243   -4.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.2722   -4.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5693   -3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1214   -2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7624   -3.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5074   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7228   -2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2920   -2.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2525   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3217    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1502   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4932    1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5147    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1360    3.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   23.4950    3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0956    3.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4601    4.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9081    3.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2052    5.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3982    5.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.1433    6.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8956    9.9832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2817   10.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788   11.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

286287  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292203412D          

137138  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0080694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50+,53+,54-,55+,56-,57-,58-,63-,64-/m1/s1

> <INCHI_KEY>
NXYQVPDHTKILPP-DOHSLUQWSA-N

> <FORMULA>
C90H149N23O24

> <MOLECULAR_WEIGHT>
1937.319

> <EXACT_MASS>
1936.11458277

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
286

> <JCHEM_AVERAGE_POLARIZABILITY>
203.90969858143882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]pentanediamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
-6.9028247649999965

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.761400386032454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.380050840214446

> <JCHEM_POLAR_SURFACE_AREA>
722.7099999999999

> <JCHEM_REFRACTIVITY>
493.74750000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      59.481  -8.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.161 -10.242   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      57.654  -9.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      56.624 -11.066   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      57.178  -8.457   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      55.672  -8.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      54.642  -9.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.196  -6.672   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      56.227  -5.528   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      53.690  -6.352   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      53.214  -4.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      51.749  -5.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.678  -4.412   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      52.738  -3.423   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      53.768  -2.278   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      51.232  -3.103   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      50.756  -1.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.786  -0.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.249  -1.318   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      48.219  -2.462   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      48.774   0.147   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      47.267   0.467   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.947  -1.039   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.587   1.973   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.761   0.787   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      44.730  -0.357   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      45.285   2.252   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      43.779   2.572   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.748   1.428   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.303   4.037   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      44.333   5.181   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      41.796   4.357   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      41.320   5.821   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      42.351   6.966   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.857   6.646   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.888   7.790   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      44.412   9.255   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      46.394   7.470   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      39.814   6.142   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      38.784   4.997   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      39.338   7.606   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      37.832   7.926   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.512   6.420   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.152   9.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.326   8.247   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      35.295   7.102   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      35.850   9.711   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      34.343  10.031   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.313   8.887   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.806   9.207   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.789   7.422   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.867  11.496   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      34.898  12.640   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      32.361  11.816   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      31.885  13.281   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.421  12.805   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      33.350  13.757   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.409  14.745   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      32.440  15.890   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      29.903  15.066   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      29.427  16.530   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      27.921  16.850   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      26.890  15.706   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      27.445  18.315   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      25.938  18.635   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.463  20.100   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.956  20.420   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.926  19.276   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.480  21.885   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      24.908  17.491   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      23.402  17.811   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      25.384  16.026   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      24.353  14.882   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      23.209  15.912   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      23.323  13.737   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      21.817  14.057   0.000  0.00  0.00           O+0
HETATM   77  N   UNK     0      23.799  12.273   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      25.263  11.797   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      25.263  10.257   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      23.799   9.781   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.894  11.027   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      21.354  11.027   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      20.584  12.360   0.000  0.00  0.00           O+0
HETATM   84  N   UNK     0      20.584   9.693   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      19.044   9.693   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      18.274   8.359   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      19.044   7.026   0.000  0.00  0.00           O+0
HETATM   88  N   UNK     0      16.734   8.359   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      15.964   7.026   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      17.297   6.256   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      14.630   7.796   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      15.194   5.692   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      15.964   4.358   0.000  0.00  0.00           O+0
HETATM   94  N   UNK     0      13.654   5.692   0.000  0.00  0.00           N+0
HETATM   95  C   UNK     0      12.884   4.358   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      12.114   3.025   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      12.884   1.691   0.000  0.00  0.00           O+0
HETATM   99  N   UNK     0      10.574   3.025   0.000  0.00  0.00           N+0
HETATM  100  C   UNK     0       9.804   1.691   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       8.264   1.691   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       7.494   3.025   0.000  0.00  0.00           O+0
HETATM  103  N   UNK     0       7.494   0.357   0.000  0.00  0.00           N+0
HETATM  104  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       5.184  -0.976   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0       5.954  -2.310   0.000  0.00  0.00           O+0
HETATM  107  N   UNK     0       3.644  -0.976   0.000  0.00  0.00           N+0
HETATM  108  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0       5.184  -3.644   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       0.564  -6.311   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -0.976  -6.311   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      -1.746  -4.977   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      -0.976  -3.644   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       5.184   1.691   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       3.644   1.691   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       2.874   3.025   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0       3.644   4.358   0.000  0.00  0.00           O+0
HETATM  122  N   UNK     0       1.334   3.025   0.000  0.00  0.00           N+0
HETATM  123  C   UNK     0      10.574   0.357   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       9.804  -0.976   0.000  0.00  0.00           C+0
HETATM  125  C   UNK     0      10.574  -2.310   0.000  0.00  0.00           C+0
HETATM  126  O   UNK     0      12.114  -2.310   0.000  0.00  0.00           O+0
HETATM  127  N   UNK     0       9.804  -3.644   0.000  0.00  0.00           N+0
HETATM  128  C   UNK     0      14.217   3.588   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      18.274  11.027   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      16.734  11.027   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      19.044  12.360   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      25.498  13.851   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      58.840 -11.748   0.000  0.00  0.00           C+0
HETATM  134  N   UNK     0      60.667 -10.562   0.000  0.00  0.00           N+0
HETATM  135  C   UNK     0      61.143 -12.027   0.000  0.00  0.00           C+0
HETATM  136  O   UNK     0      62.649 -12.347   0.000  0.00  0.00           O+0
HETATM  137  C   UNK     0      60.112 -13.171   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  133  134                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   33   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75  132                                             
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   81                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   77   82                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86  129                                                  
CONECT   86   85   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89                                                       
CONECT   89   88   90   91   92                                             
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92   89   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94   96   97  128                                             
CONECT   96   95                                                            
CONECT   97   95   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100                                                       
CONECT  100   99  101  123                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104                                                       
CONECT  104  103  105  118                                                  
CONECT  105  104  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105  108                                                       
CONECT  108  107  109  111                                                  
CONECT  109  108  110                                                       
CONECT  110  109                                                            
CONECT  111  108  112                                                       
CONECT  112  111  113  117                                                  
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115  117                                                       
CONECT  117  116  112                                                       
CONECT  118  104  119                                                       
CONECT  119  118  120                                                       
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123  100  124                                                       
CONECT  124  123  125                                                       
CONECT  125  124  126  127                                                  
CONECT  126  125                                                            
CONECT  127  125                                                            
CONECT  128   95                                                            
CONECT  129   85  130  131                                                  
CONECT  130  129                                                            
CONECT  131  129                                                            
CONECT  132   73                                                            
CONECT  133    2                                                            
CONECT  134    2  135                                                       
CONECT  135  134  136  137                                                  
CONECT  136  135                                                            
CONECT  137  135                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  276    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₉₀H₁₄₉N₂₃O₂₄

Average Mass

1937.3190 Da

Monoisotopic Mass

1936.11458 Da

IUPAC Name

(2R)-N-(1-{[(1R)-1-({1-[({[(1R)-1-({1-[(2R)-2-{[(1R)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(1R)-3-carbamoyl-1-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}methyl)carbamoyl]-1-methylethyl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)-2-[(2R)-2-{2-[(2S)-2-{2-[(2R)-2-(2-acetamido-2-methylpropanamido)propanamido]-2-methylpropanamido}propanamido]-2-methylpropanamido}propanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)CNC(=O)C(C)(C)NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H](C)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CO)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C90H149N23O24/c1-45(2)41-57(71(126)109-90(25,26)82(137)113-40-30-33-58(113)72(127)103-63(46(3)4)73(128)111-89(23,24)81(136)112-88(21,22)79(134)102-55(35-38-60(92)117)69(124)101-54(34-37-59(91)116)68(123)98-53(44-114)42-52-31-28-27-29-32-52)99-62(119)43-94-75(130)83(11,12)110-74(129)64(47(5)6)104-80(135)87(19,20)108-70(125)56(36-39-61(93)118)100-65(120)48(7)95-77(132)85(15,16)106-67(122)50(9)97-78(133)86(17,18)107-66(121)49(8)96-76(131)84(13,14)105-51(10)115/h27-29,31-32,45-50,53-58,63-64,114H,30,33-44H2,1-26H3,(H2,91,116)(H2,92,117)(H2,93,118)(H,94,130)(H,95,132)(H,96,131)(H,97,133)(H,98,123)(H,99,119)(H,100,120)(H,101,124)(H,102,134)(H,103,127)(H,104,135)(H,105,115)(H,106,122)(H,107,121)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)/t48-,49-,50+,53+,54-,55+,56-,57-,58-,63-,64-/m1/s1

InChI Key

NXYQVPDHTKILPP-DOHSLUQWSA-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
Trichoderma longibrachiatum	Fungi	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.92	ALOGPS
logP	-6.9	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	722.71 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	493.75 m³·mol⁻¹	ChemAxon
Polarizability	203.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

163064855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Longibrachin LGA I (NP0080694)

MOL for NP0080694 (Longibrachin LGA I)

3D MOL for NP0080694 (Longibrachin LGA I)

3D SDF for NP0080694 (Longibrachin LGA I)

3D-SDF for NP0080694 (Longibrachin LGA I)

PDB for NP0080694 (Longibrachin LGA I)

3D PDB for NP0080694 (Longibrachin LGA I)

SMILES for NP0080694 (Longibrachin LGA I)

INCHI for NP0080694 (Longibrachin LGA I)

Structure for NP0080694 (Longibrachin LGA I)

3D Structure for NP0080694 (Longibrachin LGA I)