NP-MRD: Showing NP-Card for WF14861 (NP0001766)

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Record Information

Version

1.0

Created at

2020-10-21 16:22:19 UTC

Updated at

2021-07-15 16:45:13 UTC

NP-MRD ID

NP0001766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

WF14861

Provided By

NPAtlas

Description

(2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. WF14861 is found in Colletotrichum and Colletotrichum sp. No. 14861. It was first documented in 1999 (PMID: 10470677). Based on a literature review very few articles have been published on (2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 60 61  0  0  0  0            999 V2000
   -3.1276    1.7226   -2.6793 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1691    1.5363   -1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3670    0.1010   -1.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1132   -0.5366   -0.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6357    0.1142    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4468    1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -1.6115    1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9137   -1.1399    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1576   -2.3792    4.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3201   -3.1000    3.7147 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1247   -0.0289    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7038    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    1.0799    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3799    0.8530   -1.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2060   -0.2791   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -1.5375   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.6359   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.4681   -2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -3.5634   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.2056   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.1430   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3802    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.6385    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    3.5367    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.9654    1.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2574    1.9248    2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.2003    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0085    2.6564    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.5695    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.0770   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.5387   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1536    1.9394   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    2.1281   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7799   -0.4776   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.6144   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4715    0.0075    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2260    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.1621    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 21 15  1  0  0  0  0
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  1 31  1  0  0  0  0
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 30 60  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -3.1276    1.7226   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    1.5363   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6357    0.1142    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4468    1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -1.6115    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.1399    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.3792    4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3820    1.0799    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3799    0.8530   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.2791   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1479    2.5872   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END


  Mrv1652306242117443D          

 60 61  0  0  0  0            999 V2000
   -3.1276    1.7226   -2.6793 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1691    1.5363   -1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3670    0.1010   -1.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1132   -0.5366   -0.8061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6357    0.1142    0.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4468    1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -1.6115    1.9177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9137   -1.1399    3.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1576   -2.3792    4.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3201   -3.1000    3.7147 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1247   -0.0289    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7038    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    1.0799    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3799    0.8530   -1.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2060   -0.2791   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -1.5375   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.6359   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5347   -0.1430   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3802    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.6385    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    3.5367    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.9654    1.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2574    1.9248    2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.2003    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0085    2.6564    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.5695    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.0770   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.5387   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    2.7144   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.9394   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    2.1281   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.0166   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -0.4776   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.6144   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.5970   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    0.0075    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2260    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.1621    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.2735    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.4937    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -0.5617    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.0157    5.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -3.0489    4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -2.5548    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -4.0491    4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.9926    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8241   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.7782   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.7945   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -3.6347   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -3.8135   -4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -1.0745   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    0.8409   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.6233    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    3.9884    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    1.3840   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    2.5872   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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  2  0  0  0  0
 28 30  1  0  0  0  0
 21 15  1  0  0  0  0
 27 25  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 13 49  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 25 58  1  1  0  0  0
 27 59  1  6  0  0  0
 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001766

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1

> <INCHI_KEY>
GRBXFTOUISIXRP-ULQDDVLXSA-N

> <FORMULA>
C20H30N4O6

> <MOLECULAR_WEIGHT>
422.482

> <EXACT_MASS>
422.216534702

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.005431873539045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-4.193566020009657

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.214324512495901

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9946331634531864

> <JCHEM_PKA_STRONGEST_BASIC>
10.229762273485699

> <JCHEM_POLAR_SURFACE_AREA>
171.51

> <JCHEM_REFRACTIVITY>
108.49119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
   -3.1276    1.7226   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    1.5363   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    0.1010   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.5366   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    0.1142    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4468    1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -1.6115    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.1399    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.3792    4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -3.1000    3.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -0.0289    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7038    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    1.0799    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3799    0.8530   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.2791   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -1.5375   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.6359   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.4681   -2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -3.5634   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.2056   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.1430   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3802    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.6385    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    3.5367    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.9654    1.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2574    1.9248    2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.2003    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0085    2.6564    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.5695    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.0770   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.5387   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    2.7144   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.9394   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    2.1281   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.0166   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -0.4776   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.6144   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.5970   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    0.0075    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2260    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.1621    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.2735    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.4937    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -0.5617    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.0157    5.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -3.0489    4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -2.5548    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -4.0491    4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.9926    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8241   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.7782   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.7945   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -3.6347   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -3.8135   -4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -1.0745   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    0.8409   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.6233    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    3.9884    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    1.3840   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    2.5872   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 21 15  1  0
 27 25  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  6
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  1
 27 59  1  6
 30 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -3.128   1.723  -2.679  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.169   1.536  -1.693  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.367   0.101  -1.358  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.113  -0.537  -0.806  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.636   0.114   0.451  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.450  -0.447   1.036  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.696  -1.611   1.918  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.914  -1.140   3.339  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.158  -2.379   4.182  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.320  -3.100   3.715  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.125  -0.029   0.868  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.771  -0.704   1.505  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.382   1.080   0.071  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.380   0.853  -1.429  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.206  -0.279  -1.840  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.675  -1.538  -1.902  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.449  -2.636  -2.297  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.773  -2.468  -2.634  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.558  -3.563  -3.031  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.308  -1.206  -2.572  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.535  -0.143  -2.183  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.786   1.380   0.414  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.162   2.639   0.900  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.294   3.537   1.051  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.558   2.965   1.251  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.257   1.925   2.035  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.621   2.200   0.631  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.008   2.656   0.550  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.424   3.570   1.298  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.872   2.077  -0.359  0.00  0.00           O+0
HETATM   31  H   UNK     0      -3.547   1.539  -3.636  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.795   2.714  -2.708  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.154   1.939  -2.069  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.908   2.128  -0.801  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.134   0.017  -0.547  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.780  -0.478  -2.208  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.364  -1.614  -0.544  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.346  -0.597  -1.572  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.471   0.008   1.209  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.546   1.226   0.336  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.599  -2.162   1.603  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.833  -2.273   1.819  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.810  -0.494   3.418  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.050  -0.562   3.695  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.281  -2.016   5.240  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.271  -3.049   4.172  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.183  -2.555   3.832  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.363  -4.049   4.133  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.190   1.993   0.273  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.600   0.824  -1.861  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.910   1.778  -1.839  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.342  -1.795  -1.660  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.040  -3.635  -2.350  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.604  -3.813  -4.025  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.368  -1.075  -2.842  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.989   0.841  -2.146  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.465   0.623   0.279  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.781   3.988   1.641  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.318   1.384  -0.060  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.148   2.587  -1.211  0.00  0.00           H+0
CONECT    1    2   31   32                                                  
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   43   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   47   48                                                  
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   54                                                       
CONECT   20   18   21   55                                                  
CONECT   21   20   15   56                                                  
CONECT   22   13   23   57                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   58                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   25   59                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   60                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
   -3.1276    1.7226   -2.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    1.5363   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670    0.1010   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.5366   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    0.1142    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -0.4468    1.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -1.6115    1.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.1399    3.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.3792    4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201   -3.1000    3.7147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -0.0289    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7038    1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    1.0799    0.0706 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3799    0.8530   -1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -0.2791   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -1.5375   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.6359   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726   -2.4681   -2.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -3.5634   -3.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -1.2056   -2.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -0.1430   -2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.3802    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.6385    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    3.5367    1.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    2.9654    1.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2574    1.9248    2.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212    2.2003    0.6306 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0085    2.6564    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    3.5695    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.0770   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    1.5387   -3.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    2.7144   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    1.9394   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9076    2.1281   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.0166   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -0.4776   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3635   -1.6144   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.5970   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715    0.0075    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.2260    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -2.1621    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -2.2735    1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.4937    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0501   -0.5617    3.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -2.0157    5.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -3.0489    4.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -2.5548    3.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -4.0491    4.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.9926    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    0.8241   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.7782   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -1.7945   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -3.6347   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -3.8135   -4.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -1.0745   -2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    0.8409   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.6233    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814    3.9884    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    1.3840   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479    2.5872   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 21 15  1  0
 27 25  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  6
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 25 58  1  1
 27 59  1  6
 30 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylate	Generator
3-(N-(1-(N-(4-Aminobutyl)-N-(3-aminopropyl)carbamoyl)-2-(4-hydroxyphenyl)ethyl)carbamoyl)oxirane-2-carboxylic acid	MeSH

Chemical Formula

C₂₀H₃₀N₄O₆

Average Mass

422.4820 Da

Monoisotopic Mass

422.21653 Da

IUPAC Name

(2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}oxirane-2-carboxylic acid

Traditional Name

(2S,3S)-3-{[(1S)-1-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NCCCCN(CCCN)C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H]1O[C@@H]1C(O)=O

InChI Identifier

InChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29)/t15-,16-,17-/m0/s1

InChI Key

GRBXFTOUISIXRP-ULQDDVLXSA-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
Colletotrichum	NPAtlas	10470677
Colletotrichum sp. No. 14861	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxirane carboxylic acid
Benzenoid
Oxirane carboxylic acid or derivatives
Tertiary carboxylic acid amide
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Amine
Organic nitrogen compound
Primary aliphatic amine
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
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	-1.8	ALOGPS
logP	-4.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	108.49 m³·mol⁻¹	ChemAxon
Polarizability	44.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017241

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8797498

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Otsuka T, Muramatsu Y, Higaki T, Nakanishi T, Takase S, Hatanaka H, Okamoto M, Hino M, Hashimoto S: WF14861, a new cathepsins B and L inhibitor produced by Colletotrichum sp. I. Taxonomy, production, purification and structure elucidation. J Antibiot (Tokyo). 1999 Jun;52(6):536-41. doi: 10.7164/antibiotics.52.536. [PubMed:10470677 ]

Showing NP-Card for WF14861 (NP0001766)

MOL for NP0001766 (WF14861)

3D MOL for NP0001766 (WF14861)

3D SDF for NP0001766 (WF14861)

3D-SDF for NP0001766 (WF14861)

PDB for NP0001766 (WF14861)

3D PDB for NP0001766 (WF14861)

SMILES for NP0001766 (WF14861)

INCHI for NP0001766 (WF14861)

Structure for NP0001766 (WF14861)

3D Structure for NP0001766 (WF14861)