NP-MRD: Showing NP-Card for Ficus Latex peptide 1 (NP0086450)

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Record Information

Version

2.0

Created at

2022-04-29 06:45:01 UTC

Updated at

2022-04-29 06:45:01 UTC

NP-MRD ID

NP0086450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ficus Latex peptide 1

Description

Ficus Latex peptide 1 is found in Ficus carica . Based on a literature review very few articles have been published on (2S)-2-{[(2S,3S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208452D          

 47 47  0  0  1  0            999 V2000
    1.4778   -2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -3.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -3.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -2.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5047   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -2.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3756   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -4.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -4.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -2.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -2.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -4.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -3.8860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0805   -4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -3.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -2.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.8369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4307   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -4.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -2.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3890   -2.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -3.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2031   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -2.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -2.2810    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  9 22  2  0  0  0  0
 23  2  1  6  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
 23 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
 31 33  2  0  0  0  0
 29 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 38 42  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  2  0  0  0  0
 28 47  2  0  0  0  0
M  END

     RDKit          3D

 99 99  0  0  0  0  0  0  0  0999 V2000
   -9.9772    2.4755    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5738    3.1814    2.9331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4109    3.2467    2.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374    4.3810    1.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    2.2529    2.6282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922    0.8984    2.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4985    0.4444    1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1753   -1.7720    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.4611    1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.6708    0.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.0492   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    0.7373    0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.1187   -1.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1583   -1.3453   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280   -2.6025   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057   -3.2066   -2.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -3.2322   -0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.9772   -1.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.0117   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5182    0.0507    0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6925    3.4952    2.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6554   -2.8789   -0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1226    4.3573    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2364    1.2422    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8715   -2.5774   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
 48 99  1  0
M  END


  Mrv1652304292208452D          

 47 47  0  0  1  0            999 V2000
    1.4778   -2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -3.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -3.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -2.2658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5047   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401   -2.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -3.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3756   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -4.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -4.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -2.5358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -2.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938   -1.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724   -4.1561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -3.8860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0805   -4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -5.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -4.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -3.6989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -2.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.8369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4307   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -4.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -4.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -2.0768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.6327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3890   -2.5307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -3.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -3.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2031   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -2.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -3.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -3.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -2.2810    0.0000 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  9 22  2  0  0  0  0
 23  2  1  6  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
 23 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
 31 33  2  0  0  0  0
 29 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 38 42  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  2  0  0  0  0
 28 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0086450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H52N10O8/c1-6-15(4)22(26(44)35-17(28(46)47)9-7-11-34-29(32)33)38-24(42)19-10-8-12-39(19)27(45)18(13-20(31)40)36-25(43)21(14(2)3)37-23(41)16(5)30/h14-19,21-22H,6-13,30H2,1-5H3,(H2,31,40)(H,35,44)(H,36,43)(H,37,41)(H,38,42)(H,46,47)(H4,32,33,34)/t15-,16-,17-,18-,19-,21-,22-/m0/s1

> <INCHI_KEY>
AOFPFGSHTSONOG-UMWWKMARSA-N

> <FORMULA>
C29H52N10O8

> <MOLECULAR_WEIGHT>
668.797

> <EXACT_MASS>
668.396958674

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22645060760966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-4.788223064935988

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.607144141165726

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4837591509093935

> <JCHEM_PKA_STRONGEST_BASIC>
12.050434014813527

> <JCHEM_POLAR_SURFACE_AREA>
305.02000000000004

> <JCHEM_REFRACTIVITY>
178.54900000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-5-carbamimidamidopentanoic acid

> <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  O   UNK     0       2.759  -4.733   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.050  -6.246   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.505  -6.750   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.669  -5.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.378  -4.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.542  -3.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.923  -3.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.632  -2.213   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.124  -6.246   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.288  -5.238   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.743  -5.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.034  -7.254   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.490  -7.758   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.870  -8.262   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.908  -4.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.363  -5.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.527  -4.229   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.982  -4.733   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.146  -3.725   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      17.601  -4.229   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      15.855  -2.213   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       7.415  -7.758   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.886  -7.254   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.017  -8.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.598  -9.387   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.410  -8.223   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.386  -6.905   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.213  -5.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.742  -5.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.671  -6.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.072  -7.942   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.947  -8.995   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -3.001  -9.171   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.341  -3.877   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.869  -3.686   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.798  -4.914   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -6.326  -4.724   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.255  -5.952   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.783  -5.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.712  -6.990   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -9.382  -4.343   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      -6.656  -7.371   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.199  -6.333   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.128  -7.561   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.075  -7.385   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.468  -2.268   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.716  -4.258   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    9                                                            
CONECT   23    2   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   35                                                            
CONECT   47   28                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   94    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2S,3S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₂₉H₅₂N₁₀O₈

Average Mass

668.7970 Da

Monoisotopic Mass

668.39696 Da

IUPAC Name

(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-5-carbamimidamidopentanoic acid

Traditional Name

(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-5-carbamimidamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C29H52N10O8/c1-6-15(4)22(26(44)35-17(28(46)47)9-7-11-34-29(32)33)38-24(42)19-10-8-12-39(19)27(45)18(13-20(31)40)36-25(43)21(14(2)3)37-23(41)16(5)30/h14-19,21-22H,6-13,30H2,1-5H3,(H2,31,40)(H,35,44)(H,36,43)(H,37,41)(H,38,42)(H,46,47)(H4,32,33,34)/t15-,16-,17-,18-,19-,21-,22-/m0/s1

InChI Key

AOFPFGSHTSONOG-UMWWKMARSA-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
Ficus carica	Plant	KNApSAcK

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	-2.2	ALOGPS
logP	-4.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	12.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	305.02 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	178.55 m³·mol⁻¹	ChemAxon
Polarizability	68.23 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

C00056724

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

163183903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ficus Latex peptide 1 (NP0086450)

MOL for NP0086450 (Ficus Latex peptide 1)

3D MOL for NP0086450 (Ficus Latex peptide 1)

3D SDF for NP0086450 (Ficus Latex peptide 1)

3D-SDF for NP0086450 (Ficus Latex peptide 1)

PDB for NP0086450 (Ficus Latex peptide 1)

3D PDB for NP0086450 (Ficus Latex peptide 1)

SMILES for NP0086450 (Ficus Latex peptide 1)

INCHI for NP0086450 (Ficus Latex peptide 1)

Structure for NP0086450 (Ficus Latex peptide 1)

3D Structure for NP0086450 (Ficus Latex peptide 1)