NP-MRD: Showing NP-Card for (2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid (NP0156760)

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Record Information

Version

2.0

Created at

2022-09-02 14:00:53 UTC

Updated at

2022-09-02 14:00:53 UTC

NP-MRD ID

NP0156760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid

Description

Argiotoxin 636, also known as argiopin or argtx-636, belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. (2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid is found in Trichonephila clavata. (2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid was first documented in 2003 (PMID: 12532402). Based on a literature review a small amount of articles have been published on argiotoxin 636 (PMID: 24862283) (PMID: 23838571) (PMID: 23320429) (PMID: 19152392).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022216002D          

 45 45  0  0  1  0            999 V2000
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

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   -1.1510   -1.3901   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954   -1.6791   -1.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.6942   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524   -1.2936    0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.1241   -1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372   -1.0548   -1.2550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8210   -1.5593   -1.5992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9157   -1.0282   -1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1009   -1.6569   -1.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9637    0.1978   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8689   -0.0732    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3073   -0.4620    1.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1854    0.1673   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406    0.9767   -2.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.5206   -2.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    1.6975   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    2.5925   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    3.1719   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9536    2.2852    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    1.6471    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.9282    0.1894 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    1.6819   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    2.0726    0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.8336    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0624    0.6811 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8615   -0.7954   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -1.2399   -1.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 53  1  0
 10 54  1  0
 12 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
M  END


  Mrv1652309022216002D          

 45 45  0  0  1  0            999 V2000
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCCNC(N)=N)C(O)=NCCCNCCCNCCCCCN=C(O)[C@H](CC(O)=N)N=C(O)CC1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1

> <INCHI_KEY>
FTNICLJXPYLDAH-GOTSBHOMSA-N

> <FORMULA>
C29H52N10O6

> <MOLECULAR_WEIGHT>
636.799

> <EXACT_MASS>
636.407129434

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.09774468386232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[5-({3-[(3-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-8.653523077429659

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
4.0484854049329275

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4404163031976225

> <JCHEM_PKA_STRONGEST_BASIC>
12.236109243926817

> <JCHEM_POLAR_SURFACE_AREA>
294.29

> <JCHEM_REFRACTIVITY>
193.66659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argiotoxin 636

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      14.670  -8.470   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.005  -8.470   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.339 -10.780   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      22.673  -6.930   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      28.007  -8.470   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      30.675  -8.470   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      29.341 -10.780   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

View in JSmol

Synonyms

Value	Source
Argiopin	Kegg
ArgTX-636	MeSH
Argiotoxin-636	MeSH
Argiotoxin636	MeSH

Chemical Formula

C₂₉H₅₂N₁₀O₆

Average Mass

636.7990 Da

Monoisotopic Mass

636.40713 Da

IUPAC Name

(2S)-N-[5-({3-[(3-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid

Traditional Name

argiotoxin 636

CAS Registry Number

Not Available

SMILES

N[C@@H](CCCNC(N)=N)C(O)=NCCCNCCCNCCCCCN=C(O)[C@H](CC(O)=N)N=C(O)CC1=CC=C(O)C=C1O

InChI Identifier

InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1

InChI Key

FTNICLJXPYLDAH-GOTSBHOMSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Nephila clavata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Guanidine
Carboximidic acid
Carboximidic acid derivative
Secondary aliphatic amine
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Primary amine
Organopnictogen compound
Amine
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acyl-amino acid (CHEBI:34541 )

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	0.23	ALOGPS
logP	-8.7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	12.24	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	294.29 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	193.67 m³·mol⁻¹	ChemAxon
Polarizability	71.1 Å³	ChemAxon
Number of Rings	1	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

109050

KEGG Compound ID

C13927

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Poulsen MH, Andersen J, Christensen R, Hansen KB, Traynelis SF, Stromgaard K, Kristensen AS: Binding of ArgTX-636 in the NMDA receptor ion channel. J Mol Biol. 2015 Jan 16;427(1):176-89. doi: 10.1016/j.jmb.2014.05.017. Epub 2014 May 24. [PubMed:24862283 ]
Norager NG, Jensen CB, Rathje M, Andersen J, Madsen KL, Kristensen AS, Stromgaard K: Development of potent fluorescent polyamine toxins and application in labeling of ionotropic glutamate receptors in hippocampal neurons. ACS Chem Biol. 2013 Sep 20;8(9):2033-41. doi: 10.1021/cb400272m. Epub 2013 Jul 24. [PubMed:23838571 ]
Poulsen MH, Lucas S, Bach TB, Barslund AF, Wenzler C, Jensen CB, Kristensen AS, Stromgaard K: Structure-activity relationship studies of argiotoxins: selective and potent inhibitors of ionotropic glutamate receptors. J Med Chem. 2013 Feb 14;56(3):1171-81. doi: 10.1021/jm301602d. Epub 2013 Jan 15. [PubMed:23320429 ]
Nelson JK, Frolund SU, Tikhonov DB, Kristensen AS, Stromgaard K: Synthesis and biological activity of argiotoxin 636 and analogues: selective antagonists for ionotropic glutamate receptors. Angew Chem Int Ed Engl. 2009;48(17):3087-91. doi: 10.1002/anie.200805426. [PubMed:19152392 ]
Bolatto C, Chifflet S, Megighian A, Cantera R: Synaptic activity modifies the levels of Dorsal and Cactus at the neuromuscular junction of Drosophila. J Neurobiol. 2003 Feb 15;54(3):525-36. doi: 10.1002/neu.10179. [PubMed:12532402 ]
LOTUS database [Link]

Showing NP-Card for (2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid (NP0156760)

MOL for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

3D MOL for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

3D SDF for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

3D-SDF for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

PDB for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

3D PDB for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

SMILES for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

INCHI for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

Structure for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)

3D Structure for NP0156760 ((2s)-n-[5-({3-[(3-{[(2s)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}propyl)amino]propyl}amino)pentyl]-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid)