NP-MRD: Showing NP-Card for A-500359 G (NP0004609)

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Record Information

Version

2.0

Created at

2020-12-09 02:03:16 UTC

Updated at

2021-07-15 16:49:39 UTC

NP-MRD ID

NP0004609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-500359 G

Provided By

NPAtlas

Description

(2S,3S,4S)-2-[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl](C-hydroxycarbonimidoyl)methoxy]-3,4-dihydroxy-N-[(6S)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3,4-dihydro-2H-pyran-6-carboximidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. A-500359 G is found in Streptomyces and Streptomyces griseus. Based on a literature review very few articles have been published on (2S,3S,4S)-2-[(R)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl](C-hydroxycarbonimidoyl)methoxy]-3,4-dihydroxy-N-[(6S)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3,4-dihydro-2H-pyran-6-carboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118083D          

 68 71  0  0  0  0            999 V2000
   -1.9071    3.0786    3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0827    3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5500   -0.2355    2.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0246   -1.2332    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.9071    3.0786    3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0827    3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118083D          

 68 71  0  0  0  0            999 V2000
   -1.9071    3.0786    3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0827    3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    2.3846    3.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.7241    2.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3038    0.7156    2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.2355    2.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0246   -1.2332    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -1.1985    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.5607    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.9181   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -1.5292   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.9065   -1.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0769   -0.7144   -2.0787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5851   -1.0617   -3.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0371   -1.5034   -3.2802 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0145   -3.0106   -3.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4496   -3.5331   -2.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -3.1096   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -3.9810   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.8170    2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.4600    3.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4075   -1.6111    4.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4294    3.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0781    0.5804    5.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.6127    1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    1.6998    0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.3288   -0.5257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0476    2.1814   -1.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    2.6811   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    3.5144   -3.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    3.8415   -3.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    4.6001   -4.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    3.3304   -3.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    2.5232   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    2.0597   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0803   -0.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7586   -0.9155   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.5289    0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6252   -1.7522    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    3.3432    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    3.5674    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.0250    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.7448    3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -1.2345    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -2.1660   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.0452   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -0.2684   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.8644   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -0.2063   -4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -1.2151   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0918   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -3.3609   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -3.3795   -4.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -4.3543   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -0.7449    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.1073    4.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.6198    5.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.4220    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.3050    5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.5455    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.2952   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    2.4456   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    3.9104   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.5777   -3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.0014   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.4620   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.4768    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -2.4465    0.5943 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  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  2  0  0  0  0
  9 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
 14 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  2  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 23  6  1  0  0  0  0
 38 25  1  0  0  0  0
 18 12  1  0  0  0  0
 34 28  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 42  1  1  0  0  0
  6 43  1  1  0  0  0
 11 44  1  0  0  0  0
 12 45  1  6  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
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 15 50  1  0  0  0  0
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 16 52  1  0  0  0  0
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 17 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
 23 58  1  6  0  0  0
 24 59  1  0  0  0  0
 25 60  1  1  0  0  0
 27 61  1  1  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 33 64  1  0  0  0  0
 36 65  1  6  0  0  0
 37 66  1  0  0  0  0
 38 67  1  6  0  0  0
 39 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])([C@@]([H])(O[C@@]2([H])OC(=C([H])[C@]([H])(O[H])[C@]2([H])O[H])C(=O)N([H])[C@]2([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)N([H])[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N5O12/c23-17(33)16(15-13(31)14(32)20(38-15)27-6-4-11(29)26-22(27)36)39-21-12(30)9(28)7-10(37-21)19(35)25-8-3-1-2-5-24-18(8)34/h4,6-9,12-16,20-21,28,30-32H,1-3,5H2,(H2,23,33)(H,24,34)(H,25,35)(H,26,29,36)/t8-,9-,12-,13-,14+,15-,16+,20+,21+/m0/s1

> <INCHI_KEY>
ROPNVEBUXSKZCY-OXHOPNEESA-N

> <FORMULA>
C22H29N5O12

> <MOLECULAR_WEIGHT>
555.497

> <EXACT_MASS>
555.181271394

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.476496089836886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-2-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-4.870104873666667

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.703423015519531

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.696930260577306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498949882208407

> <JCHEM_POLAR_SURFACE_AREA>
259.30999999999995

> <JCHEM_REFRACTIVITY>
124.2691

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,6S)-6-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-5,6-dihydro-4H-pyran-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
   -1.9071    3.0786    3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0827    3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    2.3846    3.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.7241    2.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3038    0.7156    2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.2355    2.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0246   -1.2332    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -1.1985    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.5607    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.9181   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -1.5292   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.9065   -1.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0769   -0.7144   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.0617   -3.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -1.5034   -3.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.0106   -3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -3.5331   -2.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -3.1096   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -3.9810   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.8170    2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.4600    3.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4075   -1.6111    4.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4294    3.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0781    0.5804    5.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.6127    1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    1.6998    0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.3288   -0.5257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0476    2.1814   -1.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    2.6811   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    3.5144   -3.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    3.8415   -3.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    4.6001   -4.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    3.3304   -3.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    2.5232   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    2.0597   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0803   -0.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7586   -0.9155   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.5289    0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6252   -1.7522    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    3.3432    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    3.5674    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.0250    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.7448    3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -1.2345    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -2.1660   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.0452   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -0.2684   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.8644   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -0.2063   -4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -1.2151   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0918   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -3.3609   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -3.3795   -4.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -4.3543   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -0.7449    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.1073    4.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.6198    5.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.4220    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.3050    5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.5455    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.2952   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    2.4456   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    3.9104   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.5777   -3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.0014   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.4620   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.4768    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -2.4465    0.5943 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 23  6  1  0
 38 25  1  0
 18 12  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  1
  6 43  1  1
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 27 61  1  1
 29 62  1  0
 30 63  1  0
 33 64  1  0
 36 65  1  6
 37 66  1  0
 38 67  1  6
 39 68  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      -1.907   3.079   3.313  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.917   2.083   3.204  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.067   2.385   3.625  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.632   0.724   2.612  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.304   0.716   2.252  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.550  -0.236   2.924  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.025  -1.233   2.100  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.304  -1.198   1.703  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.731  -1.561   0.366  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.863  -1.918  -0.464  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.071  -1.529  -0.039  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.471  -1.907  -1.412  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.077  -0.714  -2.079  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.585  -1.062  -3.454  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.037  -1.503  -3.280  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.014  -3.011  -3.305  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.450  -3.533  -2.100  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.306  -3.110  -1.403  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.895  -3.981  -0.558  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.193  -0.817   2.602  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.692  -0.460   3.957  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.408  -1.611   4.678  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.472   0.429   3.811  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.078   0.580   5.079  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.531   0.613   1.401  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.326   1.700   0.525  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.166   1.329  -0.526  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.048   2.181  -1.669  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.136   2.681  -2.281  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.048   3.514  -3.394  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.806   3.841  -3.890  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.696   4.600  -4.905  0.00  0.00           O+0
HETATM   33  N   UNK     0      -2.734   3.330  -3.261  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.847   2.523  -2.181  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.821   2.060  -1.613  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.714  -0.080  -0.842  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.759  -0.916  -1.195  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.136  -0.529   0.488  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.625  -1.752   0.873  0.00  0.00           O+0
HETATM   40  H   UNK     0      -1.470   3.343   4.230  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.584   3.567   2.457  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.896  -0.025   3.367  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.288  -0.745   3.618  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.807  -1.234   0.638  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.531  -2.166  -1.947  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.273   0.045  -2.200  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.904  -0.268  -1.479  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.963  -1.864  -3.870  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.558  -0.206  -4.160  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.434  -1.215  -2.270  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.637  -1.092  -4.105  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.080  -3.361  -3.446  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.458  -3.380  -4.207  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.954  -4.354  -1.661  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.240  -0.745   2.433  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.460   0.107   4.515  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.855  -1.620   5.567  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.786   1.422   3.440  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.168  -0.305   5.544  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.596   0.546   1.670  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.213   1.295  -0.184  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.122   2.446  -1.921  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.927   3.910  -3.879  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.801   3.578  -3.638  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.942  -0.001  -1.634  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.616  -0.462  -1.024  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.037  -0.477   0.391  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.977  -2.446   0.594  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25   42                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   23   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   44                                                  
CONECT   12   11   13   18   45                                             
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   14   16   50   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   54                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18                                                            
CONECT   20    8   21   55                                                  
CONECT   21   20   22   23   56                                             
CONECT   22   21   57                                                       
CONECT   23   21   24    6   58                                             
CONECT   24   23   59                                                       
CONECT   25    4   26   38   60                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   36   61                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30   62                                                  
CONECT   30   29   31   63                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   64                                                  
CONECT   34   33   35   28                                                  
CONECT   35   34                                                            
CONECT   36   27   37   38   65                                             
CONECT   37   36   66                                                       
CONECT   38   36   39   25   67                                             
CONECT   39   38   68                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
   -1.9071    3.0786    3.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.0827    3.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668    2.3846    3.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.7241    2.6116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3038    0.7156    2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -0.2355    2.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0246   -1.2332    2.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -1.1985    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.5607    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.9181   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -1.5292   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -1.9065   -1.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0769   -0.7144   -2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -1.0617   -3.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -1.5034   -3.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -3.0106   -3.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -3.5331   -2.1001 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -3.1096   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -3.9810   -0.5584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928   -0.8170    2.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.4600    3.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4075   -1.6111    4.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.4294    3.8110 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0781    0.5804    5.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.6127    1.4007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3262    1.6998    0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1662    1.3288   -0.5257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0476    2.1814   -1.6686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359    2.6811   -2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    3.5144   -3.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    3.8415   -3.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    4.6001   -4.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    3.3304   -3.2611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    2.5232   -2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    2.0597   -1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0803   -0.8423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7586   -0.9155   -1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -0.5289    0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6252   -1.7522    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    3.3432    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    3.5674    2.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962   -0.0250    3.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.7448    3.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -1.2345    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -2.1660   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.0452   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -0.2684   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.8644   -3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -0.2063   -4.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -1.2151   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6371   -1.0918   -4.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0796   -3.3609   -3.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -3.3795   -4.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -4.3543   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -0.7449    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.1073    4.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -1.6198    5.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.4220    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -0.3050    5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.5455    1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.2952   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221    2.4456   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9272    3.9104   -3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    3.5777   -3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -0.0014   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.4620   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.4768    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768   -2.4465    0.5943 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 23  6  1  0
 38 25  1  0
 18 12  1  0
 34 28  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  1
  6 43  1  1
 11 44  1  0
 12 45  1  6
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 21 56  1  1
 22 57  1  0
 23 58  1  6
 24 59  1  0
 25 60  1  1
 27 61  1  1
 29 62  1  0
 30 63  1  0
 33 64  1  0
 36 65  1  6
 37 66  1  0
 38 67  1  6
 39 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S)-2-[(R)-[(2S,3S,4R,5R)-3,4-Dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl](C-hydroxycarbonimidoyl)methoxy]-3,4-dihydroxy-N-[(6S)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3,4-dihydro-2H-pyran-6-carboximidate	Generator

Chemical Formula

C₂₂H₂₉N₅O₁₂

Average Mass

555.4970 Da

Monoisotopic Mass

555.18127 Da

IUPAC Name

(2S,3S,4S)-2-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-3,4-dihydro-2H-pyran-6-carboxamide

Traditional Name

(4S,5S,6S)-6-[(R)-carbamoyl[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4,5-dihydroxy-N-[(3S)-2-oxoazepan-3-yl]-5,6-dihydro-4H-pyran-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)[C@H](O[C@H]1OC(=C[C@H](O)[C@@H]1O)C(=O)N[C@H]1CCCCNC1=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C22H29N5O12/c23-17(33)16(15-13(31)14(32)20(38-15)27-6-4-11(29)26-22(27)36)39-21-12(30)9(28)7-10(37-21)19(35)25-8-3-1-2-5-24-18(8)34/h4,6-9,12-16,20-21,28,30-32H,1-3,5H2,(H2,23,33)(H,24,34)(H,25,35)(H,26,29,36)/t8-,9-,12-,13-,14+,15-,16+,20+,21+/m0/s1

InChI Key

ROPNVEBUXSKZCY-OXHOPNEESA-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	12760680
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Disaccharide
Glycosyl compound
N-glycosyl compound
Caprolactam
Azepane
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Oxolane
Vinylogous amide
Carboxamide group
Lactam
Primary carboxylic acid amide
Urea
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Oxacycle
Acetal
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
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	-1.4	ALOGPS
logP	-4.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.31 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.27 m³·mol⁻¹	ChemAxon
Polarizability	52.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA024716

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8523108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10347650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for A-500359 G (NP0004609)

MOL for NP0004609 (A-500359 G)

3D MOL for NP0004609 (A-500359 G)

3D SDF for NP0004609 (A-500359 G)

3D-SDF for NP0004609 (A-500359 G)

PDB for NP0004609 (A-500359 G)

3D PDB for NP0004609 (A-500359 G)

SMILES for NP0004609 (A-500359 G)

INCHI for NP0004609 (A-500359 G)

Structure for NP0004609 (A-500359 G)

3D Structure for NP0004609 (A-500359 G)