NP-MRD: Showing NP-Card for Abenquine B1 (NP0010358)

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Record Information

Version

2.0

Created at

2021-01-05 19:54:26 UTC

Updated at

2021-07-15 17:05:52 UTC

NP-MRD ID

NP0010358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Abenquine B1

Provided By

NPAtlas

Description

Abenquine B1 belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Abenquine B1 is found in Streptomyces. Based on a literature review very few articles have been published on Abenquine B1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 39 39  0  0  0  0            999 V2000
    6.6407   -0.1757   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2376   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    0.5857   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    0.2060    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.5355    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.5081    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    1.7965    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.7335    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9629   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    1.0527   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.8595    0.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4333    0.4817    0.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5954   -0.6431   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1169   -1.9971   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -0.7374   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.0611    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.1089    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.2096    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.0503   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2746   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.2282   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -0.1404    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.2834   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    0.4295   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.0488    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.1409    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2411   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    1.9184    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.3929   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.3521    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -0.3053   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.6297    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.0910   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.5964   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6242   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2004   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.9780    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -0.3257    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.6677   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20  5  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  1  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
    6.6407   -0.1757   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2376   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    0.5857   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    0.2060    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.5355    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.5081    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    1.7965    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.7335    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9629   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    1.0527   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.8595    0.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4333    0.4817    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.6431   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1169   -1.9971   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -0.7374   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.0611    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.1089    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.2096    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.0503   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2746   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.2282   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -0.1404    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.2834   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    0.4295   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.0488    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.1409    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2411   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    1.9184    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.3929   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.3521    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -0.3053   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.6297    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.0910   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.5964   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6242   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2004   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.9780    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -0.3257    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.6677   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 20  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  1
 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
M  END


  Mrv1652306242107373D          

 39 39  0  0  0  0            999 V2000
    6.6407   -0.1757   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2376   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    0.5857   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    0.2060    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.5355    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.5081    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    1.7965    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.7335    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9629   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    1.0527   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.8595    0.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4333    0.4817    0.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5954   -0.6431   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1169   -1.9971   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -0.7374   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.0611    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.1089    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.2096    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.0503   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2746   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.2282   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -0.1404    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.2834   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    0.4295   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.0488    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.1409    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2411   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    1.9184    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.3929   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.3521    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -0.3053   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.6297    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.0910   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.5964   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6242   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2004   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.9780    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -0.3257    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.6677   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20  5  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  1  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010358

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-7(2)4-11(14(20)21)16-10-6-12(18)9(5-13(10)19)15-8(3)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t11-/m0/s1

> <INCHI_KEY>
CXNQOKVLMZBVSF-NSHDSACASA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.307

> <EXACT_MASS>
294.121571688

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.556080791136385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.26472133033333317

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.824940799039226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8577602860679012

> <JCHEM_PKA_STRONGEST_BASIC>
-6.725873112850959

> <JCHEM_POLAR_SURFACE_AREA>
112.57000000000002

> <JCHEM_REFRACTIVITY>
76.74909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
    6.6407   -0.1757   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2376   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    0.5857   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    0.2060    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.5355    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.5081    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    1.7965    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.7335    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9629   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    1.0527   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.8595    0.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4333    0.4817    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.6431   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1169   -1.9971   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -0.7374   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.0611    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.1089    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.2096    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.0503   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2746   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.2282   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -0.1404    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.2834   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    0.4295   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.0488    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.1409    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2411   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    1.9184    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.3929   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.3521    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -0.3053   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.6297    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.0910   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.5964   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6242   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2004   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.9780    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -0.3257    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.6677   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  2  0
 19 20  1  0
 20 21  2  0
 20  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
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 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  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  C   UNK     0       6.641  -0.176  -0.600  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.228   0.238  -0.849  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.785   0.586  -1.937  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.346   0.206   0.290  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.984   0.536   0.163  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.405   1.508   0.800  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.944   1.797   0.634  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.411   2.733   1.254  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.163   0.963  -0.256  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.267   1.053  -0.403  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.018   0.860   0.825  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.433   0.482   0.439  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.595  -0.643  -0.497  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.117  -1.997  -0.261  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.147  -0.737  -0.752  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.436   0.061   1.867  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.083  -1.109   2.037  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.380   0.210   2.700  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.733  -0.050  -0.932  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.148  -0.275  -0.728  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.707  -1.228  -1.347  0.00  0.00           O+0
HETATM   22  H   UNK     0       6.902  -0.140   0.496  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.759  -1.283  -0.844  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.329   0.430  -1.198  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.735  -0.049   1.197  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.940   2.141   1.477  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.699   1.241  -1.293  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.139   1.918   1.260  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.882   1.393  -0.065  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.038   0.352   1.391  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.242  -0.305  -1.510  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.562  -2.630   0.512  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.989  -2.091  -0.319  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.389  -2.596  -1.240  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.237  -1.624  -1.409  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.477   0.200  -1.130  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.670  -0.978   0.205  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.477  -0.326   2.694  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.165  -0.668  -1.608  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   16   28                                             
CONECT   12   11   13   29   30                                             
CONECT   13   12   14   15   31                                             
CONECT   14   13   32   33   34                                             
CONECT   15   13   35   36   37                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   38                                                       
CONECT   19    9   20   39                                                  
CONECT   20   19   21    5                                                  
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    4                                                            
CONECT   26    6                                                            
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   78    0
END

RDKit          3D

39 39  0  0  0  0  0  0  0  0999 V2000
    6.6407   -0.1757   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    0.2376   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849    0.5857   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    0.2060    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    0.5355    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    1.5081    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    1.7965    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106    2.7335    1.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9629   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    1.0527   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    0.8595    0.8247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4333    0.4817    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -0.6431   -0.4971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1169   -1.9971   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -0.7374   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356    0.0611    1.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -1.1089    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804    0.2096    2.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -0.0503   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.2746   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -1.2282   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015   -0.1404    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -1.2834   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    0.4295   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7348   -0.0488    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    2.1409    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    1.2411   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    1.9184    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    1.3929   -0.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    0.3521    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419   -0.3053   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.6297    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -2.0910   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -2.5964   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369   -1.6242   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    0.2004   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699   -0.9780    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -0.3257    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653   -0.6677   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  2  0
 19 20  1  0
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 20  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 10 27  1  0
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 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-({4-[(1-hydroxyethylidene)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)-4-methylpentanoate	Generator

Chemical Formula

C₁₄H₁₈N₂O₅

Average Mass

294.3070 Da

Monoisotopic Mass

294.12157 Da

IUPAC Name

(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC1=CC(=O)C(NC(C)=O)=CC1=O)C(O)=O

InChI Identifier

InChI=1S/C14H18N2O5/c1-7(2)4-11(14(20)21)16-10-6-12(18)9(5-13(10)19)15-8(3)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)(H,20,21)/t11-/m0/s1

InChI Key

CXNQOKVLMZBVSF-NSHDSACASA-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
Streptomyces	NPAtlas	21952099

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid
L-alpha-amino acid
P-benzoquinone
Quinone
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Vinylogous amide
Acetamide
Cyclic ketone
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid
Secondary aliphatic amine
Enamine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1.06	ALOGPS
logP	0.26	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.75 m³·mol⁻¹	ChemAxon
Polarizability	29.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013857

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56834467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Abenquine B1 (NP0010358)

MOL for NP0010358 (Abenquine B1)

3D MOL for NP0010358 (Abenquine B1)

3D SDF for NP0010358 (Abenquine B1)

3D-SDF for NP0010358 (Abenquine B1)

PDB for NP0010358 (Abenquine B1)

3D PDB for NP0010358 (Abenquine B1)

SMILES for NP0010358 (Abenquine B1)

INCHI for NP0010358 (Abenquine B1)

Structure for NP0010358 (Abenquine B1)

3D Structure for NP0010358 (Abenquine B1)