NP-MRD: Showing NP-Card for 12-carbamoylstreptothricin E acid (NP0008371)

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Record Information

Version

2.0

Created at

2020-12-09 05:58:36 UTC

Updated at

2021-07-15 17:00:14 UTC

NP-MRD ID

NP0008371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-carbamoylstreptothricin E acid

Provided By

NPAtlas

Description

12-carbamoylstreptothricin E acid is found in Streptomyces qinlingensis. 12-carbamoylstreptothricin E acid was first documented in 2009 (PMID: 19300469). Based on a literature review very few articles have been published on 12-carbamoylstreptothricin E acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

 93 94  0  0  0  0            999 V2000
   10.3685   -0.5529   -1.9161 N   0  0  1  0  0  0  0  0  0  0  0  0
   11.4507    0.3009   -1.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2722    1.0733   -0.3375 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1230    0.4553    0.9814 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9356   -0.4551    1.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8631   -1.6176    0.4131 N   0  0  1  0  0  0  0  0  0  0  0  0
    8.6959    0.3155    1.4002 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4735   -0.5083    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -1.7204    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.0832    2.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    0.6795    2.7713 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2447    0.7924    1.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8970    1.3762    2.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2227    1.4399    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0909    2.3408   -0.1401 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.8540    1.6175    0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1199    0.5293    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.0834    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    0.2367   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.0371   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5510   -0.1264   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1213   -0.2531    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -0.1890    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7431   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -0.4792    0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4424    0.1073   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6800    0.4060   -0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6949    0.3751   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630    0.5959    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4543    0.2356    2.6143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0500   -1.0699    2.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9302    0.1704    2.2787 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4720    1.4393    1.8732 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2209    0.5431    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -1.2207   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -0.9001   -2.8486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5751   -1.7657   -3.8234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9207   -1.9319   -3.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880   -2.5679   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859   -2.6117   -3.1882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -3.1446   -1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -1.1621   -3.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7690   -0.0801   -3.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.3675   -1.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3030   -2.4402   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -0.1348   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   -1.5043   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4457   -0.2429   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5988    1.0715   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    1.8468   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845    1.7756   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528    1.2284    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510   -0.1591    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   -0.8813    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -1.9209    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -2.4541    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    0.9932    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7518    0.9758    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799   -1.0987    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.7060    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    0.1156    3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    1.3109    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.2568    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.6289    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.3201    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    0.3831    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    3.3067    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.2547   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.5938    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.7089   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.7265    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.7063   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    0.8025   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.3924    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268   -1.3742    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    0.4229   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470    1.5900    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2571    0.9776    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424   -1.1163    3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600   -0.1085    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1689   -0.6139    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8221    2.0789    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0304    1.8566    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134    0.9947    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    0.1493   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -2.8338   -3.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -1.4818   -4.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -1.7546   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6850   -3.5290   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -2.0448   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    0.5998   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.3821   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.4293   -0.1166 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
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M  END

     RDKit          3D

 93 94  0  0  0  0  0  0  0  0999 V2000
   10.3685   -0.5529   -1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4507    0.3009   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2722    1.0733   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230    0.4553    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -0.4551    1.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8631   -1.6176    0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.3155    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -0.5083    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -1.7204    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.0832    2.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    0.6795    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    0.7924    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    1.3762    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.4399    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0909    2.3408   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    1.6175    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.5293    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.0834    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    0.2367   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.0371   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5510   -0.1264   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1213   -0.2531    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -0.1890    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7431   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -0.4792    0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4424    0.1073   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6800    0.4060   -0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4543    0.2356    2.6143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0500   -1.0699    2.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4720    1.4393    1.8732 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8714   -0.9001   -2.8486 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7157   -1.3675   -1.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3030   -2.4402   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -0.1348   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   -1.5043   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4457   -0.2429   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5988    1.0715   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    1.8468   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845    1.7756   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528    1.2284    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510   -0.1591    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   -0.8813    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119553D          

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M  END
> <DATABASE_ID>
NP0008371

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48N10O10/c26-5-1-3-11(28)7-15(37)31-6-2-4-12(29)8-16(38)32-19-21(40)20(39)14(10-44-24(30)43)45-22(19)35-25-33-17(13(36)9-27)18(34-25)23(41)42/h11-14,17-22,36,39-40H,1-10,26-29H2,(H2,30,43)(H,31,37)(H,32,38)(H,41,42)(H2,33,34,35)/t11-,12-,13+,14+,17+,18-,19-,20+,21+,22+/m0/s1

> <INCHI_KEY>
IJXCXYOBBMMKOK-KGWLVGRBSA-N

> <FORMULA>
C25H48N10O10

> <MOLECULAR_WEIGHT>
648.719

> <EXACT_MASS>
648.355487786

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51456061178015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3S,4R,5S,6R)-3-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-9.199675278567154

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.594270162851206

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.672122712667881

> <JCHEM_PKA_STRONGEST_BASIC>
10.36546806729709

> <JCHEM_POLAR_SURFACE_AREA>
358.24

> <JCHEM_REFRACTIVITY>
153.74679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3S,4R,5S,6R)-3-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 94  0  0  0  0  0  0  0  0999 V2000
   10.3685   -0.5529   -1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4507    0.3009   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2722    1.0733   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230    0.4553    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -0.4551    1.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8631   -1.6176    0.4131 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.3155    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -0.5083    1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741   -1.7204    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.0832    2.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960    0.6795    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    0.7924    1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    1.3762    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.4399    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0909    2.3408   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    1.6175    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    0.5293    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.0834    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512    0.2367   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.0371   -0.8709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5510   -0.1264   -0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1213   -0.2531    0.5576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -0.1890    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -0.7431   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7966   -0.4792    0.3521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4424    0.1073   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6800    0.4060   -0.9320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6949    0.3751   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630    0.5959    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4543    0.2356    2.6143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0500   -1.0699    2.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9302    0.1704    2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4720    1.4393    1.8732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209    0.5431    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -1.2207   -1.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -0.9001   -2.8486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5751   -1.7657   -3.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207   -1.9319   -3.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7880   -2.5679   -2.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859   -2.6117   -3.1882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -3.1446   -1.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -1.1621   -3.0489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7690   -0.0801   -3.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -1.3675   -1.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3030   -2.4402   -1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7740   -0.1348   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7046   -1.5043   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4457   -0.2429   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5988    1.0715   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    1.8468   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845    1.7756   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1528    1.2284    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510   -0.1591    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1680   -0.8813    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094   -1.9209    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -2.4541    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4615    0.9932    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7518    0.9758    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799   -1.0987    2.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.7060    3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    0.1156    3.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    1.3109    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.2568    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    0.6289    2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    2.3201    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230    0.3831    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    3.3067    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.2547   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    2.5938    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.7089   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -0.7265    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.7063   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    0.8025   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -0.3924    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3268   -1.3742    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    0.4229   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9470    1.5900    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2571    0.9776    3.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0424   -1.1163    3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600   -0.1085    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1689   -0.6139    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8221    2.0789    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0304    1.8566    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8134    0.9947    2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    0.1493   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -2.8338   -3.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -1.4818   -4.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -1.7546   -3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6850   -3.5290   -3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -2.0448   -3.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    0.5998   -3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.3821   -1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -2.4293   -0.1166 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 20  1  0
 34 23  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  6
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  6
 22 74  1  0
 25 75  1  1
 28 76  1  0
 29 77  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  1
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  6
 43 91  1  0
 44 92  1  6
 45 93  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0      10.368  -0.553  -1.916  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.451   0.301  -1.571  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.272   1.073  -0.338  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.123   0.455   0.981  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.936  -0.455   1.214  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.863  -1.618   0.413  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.696   0.316   1.400  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.473  -0.508   1.571  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.474  -1.720   1.153  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.392   0.083   2.167  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.296   0.680   2.771  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.245   0.792   1.715  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.897   1.376   2.029  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.223   1.440   0.701  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.091   2.341  -0.140  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.854   1.617   0.394  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.120   0.529   0.888  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.133   0.083   1.958  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.151   0.237  -0.038  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.092  -0.037  -0.871  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.551  -0.126  -0.741  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.121  -0.253   0.558  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.563  -0.189   0.685  0.00  0.00           C+0
HETATM   24  N   UNK     0      -6.429  -0.743  -0.033  0.00  0.00           N+0
HETATM   25  C   UNK     0      -7.797  -0.479   0.352  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.442   0.107  -0.833  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.680   0.406  -0.932  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.695   0.375  -1.966  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.663   0.596   1.412  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.454   0.236   2.614  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.050  -1.070   2.986  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.930   0.170   2.279  0.00  0.00           C+0
HETATM   33  N   UNK     0     -10.472   1.439   1.873  0.00  0.00           N+0
HETATM   34  N   UNK     0      -6.221   0.543   1.699  0.00  0.00           N+0
HETATM   35  O   UNK     0      -4.077  -1.221  -1.534  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.871  -0.900  -2.849  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.575  -1.766  -3.823  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.921  -1.932  -3.810  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.788  -2.568  -2.975  0.00  0.00           C+0
HETATM   40  N   UNK     0      -8.186  -2.612  -3.188  0.00  0.00           N+0
HETATM   41  O   UNK     0      -6.251  -3.145  -1.960  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.333  -1.162  -3.049  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.769  -0.080  -3.674  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.716  -1.367  -1.700  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.303  -2.440  -1.086  0.00  0.00           O+0
HETATM   46  H   UNK     0       9.774  -0.135  -2.704  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.705  -1.504  -2.203  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.446  -0.243  -1.525  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.599   1.071  -2.414  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.456   1.847  -0.551  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.184   1.776  -0.268  0.00  0.00           H+0
HETATM   52  H   UNK     0      11.153   1.228   1.803  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.051  -0.159   1.204  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.168  -0.881   2.286  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.909  -1.921   0.240  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.459  -2.454   0.942  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.461   0.993   0.521  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.752   0.976   2.337  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.680  -1.099   2.013  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.493   1.706   3.196  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.933   0.116   3.682  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.667   1.311   0.781  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.051  -0.257   1.282  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.406   0.629   2.723  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.937   2.320   2.559  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.523   0.383   0.230  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.844   3.307   0.170  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.713   2.255  -1.146  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.445   2.594   0.773  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.715   1.709  -0.725  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.613  -0.727   0.854  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.998   0.706  -1.834  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.074   0.803  -1.178  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.563  -0.392   1.403  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.327  -1.374   0.762  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.677   0.423  -1.944  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.947   1.590   0.986  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.257   0.978   3.404  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.042  -1.116   3.955  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.460  -0.109   3.248  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.169  -0.614   1.557  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.822   2.079   1.427  0.00  0.00           H+0
HETATM   83  H   UNK     0     -11.030   1.857   2.624  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.813   0.995   2.532  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.042   0.149  -3.135  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.133  -2.834  -3.695  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.296  -1.482  -4.896  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.746  -1.755  -3.326  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.685  -3.529  -3.218  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.260  -2.045  -3.670  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.419   0.600  -3.968  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.648  -1.382  -1.764  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.067  -2.429  -0.117  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   48   49                                             
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6    7   54                                             
CONECT    6    5   55   56                                                  
CONECT    7    5    8   57   58                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   59                                                  
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   62   63                                             
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   16   66                                             
CONECT   15   14   67   68                                                  
CONECT   16   14   17   69   70                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   71                                                  
CONECT   20   19   21   44   72                                             
CONECT   21   20   22   35   73                                             
CONECT   22   21   23   74                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29   75                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   76                                                       
CONECT   29   25   30   34   77                                             
CONECT   30   29   31   32   78                                             
CONECT   31   30   79                                                       
CONECT   32   30   33   80   81                                             
CONECT   33   32   82   83                                                  
CONECT   34   29   23   84                                                  
CONECT   35   21   36                                                       
CONECT   36   35   37   42   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   88   89                                                  
CONECT   41   39                                                            
CONECT   42   36   43   44   90                                             
CONECT   43   42   91                                                       
CONECT   44   42   45   20   92                                             
CONECT   45   44   93                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   25                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  188    0
END

RDKit          3D

93 94  0  0  0  0  0  0  0  0999 V2000
   10.3685   -0.5529   -1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4507    0.3009   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2722    1.0733   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230    0.4553    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356   -0.4551    1.2140 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6959    0.3155    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4741   -1.7204    1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    0.0832    2.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8970    1.3762    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.4399    0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0909    2.3408   -0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8439    3.3067    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 36 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 20  1  0
 34 23  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  1
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  6
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 20 72  1  6
 21 73  1  6
 22 74  1  0
 25 75  1  1
 28 76  1  0
 29 77  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  1
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  6
 43 91  1  0
 44 92  1  6
 45 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S,5S)-4-[(1R)-2-Amino-1-hydroxyethyl]-2-{[3-({3-amino-6-[(3,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxyhexylidene}amino)-4,5-dihydroxy-6-[(C-hydroxycarbonimidoyloxy)methyl]oxan-2-yl]amino}-4,5-dihydro-1H-imidazole-5-carboxylate	Generator

Chemical Formula

C₂₅H₄₈N₁₀O₁₀

Average Mass

648.7190 Da

Monoisotopic Mass

648.35549 Da

IUPAC Name

(4S,5S)-5-[(1R)-2-amino-1-hydroxyethyl]-2-{[(2R,3S,4R,5S,6R)-3-[(3S)-3-amino-6-[(3S)-3,6-diaminohexanamido]hexanamido]-6-[(carbamoyloxy)methyl]-4,5-dihydroxyoxan-2-yl]amino}-4,5-dihydro-1H-imidazole-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(NC2=N[C@@H]([C@H](N2)[C@H](O)CN)C(O)=O)OC(COC(N)=O)C(O)C1O

InChI Identifier

InChI=1S/C25H48N10O10/c26-5-1-3-11(28)7-15(37)31-6-2-4-12(29)8-16(38)32-19-21(40)20(39)14(10-44-24(30)43)45-22(19)35-25-33-17(13(36)9-27)18(34-25)23(41)42/h11-14,17-22,36,39-40H,1-10,26-29H2,(H2,30,43)(H,31,37)(H,32,38)(H,41,42)(H2,33,34,35)/t11?,12?,13-,14?,17-,18+,19?,20?,21?,22?/m1/s1

InChI Key

IJXCXYOBBMMKOK-KGWLVGRBSA-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 qinlingensis	NPAtlas	19300469

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.5	ALOGPS
logP	-9.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	10.37	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	358.24 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	153.75 m³·mol⁻¹	ChemAxon
Polarizability	67.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016174

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587586

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ji Z, Wang M, Wei S, Zhang J, Wu W: Isolation, structure elucidation and antibacterial activities of streptothricin acids. J Antibiot (Tokyo). 2009 May;62(5):233-7. doi: 10.1038/ja.2009.16. Epub 2009 Mar 20. [PubMed:19300469 ]

Showing NP-Card for 12-carbamoylstreptothricin E acid (NP0008371)

MOL for NP0008371 (12-carbamoylstreptothricin E acid)

3D MOL for NP0008371 (12-carbamoylstreptothricin E acid)

3D SDF for NP0008371 (12-carbamoylstreptothricin E acid)

3D-SDF for NP0008371 (12-carbamoylstreptothricin E acid)

PDB for NP0008371 (12-carbamoylstreptothricin E acid)

3D PDB for NP0008371 (12-carbamoylstreptothricin E acid)

SMILES for NP0008371 (12-carbamoylstreptothricin E acid)

INCHI for NP0008371 (12-carbamoylstreptothricin E acid)

Structure for NP0008371 (12-carbamoylstreptothricin E acid)

3D Structure for NP0008371 (12-carbamoylstreptothricin E acid)