Np mrd loader

Showing NP-Card for Pseudoalterobactin A (NP0005051)

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Record Information
Version2.0
Created at2020-12-09 02:24:30 UTC
Updated at2021-07-15 16:50:54 UTC
NP-MRD IDNP0005051
Secondary Accession NumbersNone
Natural Product Identification
Common NamePseudoalterobactin A
Provided ByNPAtlasNPAtlas Logo
Description Pseudoalterobactin A is found in Pseudoalteromonas. Pseudoalterobactin A was first documented in 2003 (PMID: 14700282). Based on a literature review very few articles have been published on Pseudoalterobactin A.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005051 (Pseudoalterobactin A)


  Mrv1652307012118003D          

137138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0005051 (Pseudoalterobactin A)

     RDKit          3D

137138  0  0  0  0  0  0  0  0999 V2000
   -9.8614    5.2052   -0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083    4.5560    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7505    3.0943   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    2.4481    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3226    1.0294    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.5381   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4712   -0.8832   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.4824   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -2.4138   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.3507    0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7614   -0.0760    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    1.0049    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.9967    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.5290   -0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8125    0.7495   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.9952    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.8244   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.4574    1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5403   -0.9092    1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.9013    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -2.0938   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6674    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.2341    0.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    0.3342    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.6565    2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    0.0192    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.0449    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5771    1.2607    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.1322   -0.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5109   -1.0622   -1.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    0.1859   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -1.0701    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4218   -0.9939    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    0.1045    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    0.1904    1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0570    0.5272   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    0.7868   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4771    0.6252   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9991    1.0774   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428    1.2125   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    0.9270   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9475    1.1038   -1.0137 S   0  0  1  0  0  6  0  0  0  0  0  0
   19.2498    1.5822   -2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5792    2.0620   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7148   -0.3828   -0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7870    0.4841    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7133    0.2007    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097    0.3453    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9825   -0.0940    1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    1.7826   -1.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3443    2.3046   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    1.3620   -2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    2.1238   -3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.2969   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -2.3402    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -2.8842    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -2.1647    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -2.1980    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8705   -1.5183    2.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4145   -0.2277    2.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9379    0.5156    3.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3799    0.5055    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9655    0.0671    1.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7974   -0.7805   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3052   -1.9839    0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2920   -0.8694   -1.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2989   -2.3737   -1.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2448   -3.0879   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5682   -3.0492   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5507   -4.2090   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8233   -2.5567   -1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897   -0.2883   -1.9933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.5137   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    1.4042   -2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
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 72137  1  0
M  END
Download

3D SDF for NP0005051 (Pseudoalterobactin A)


  Mrv1652307012118003D          

137138  0  0  0  0            999 V2000
   -9.8614    5.2052   -0.4017 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8083    4.5560    0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7505    3.0943   -0.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6740    2.4481    0.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3226    1.0294    0.3565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9175    0.5381   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4712   -0.8832   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.4824   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -2.4138   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.3507    0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7614   -0.0760    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    1.0049    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.9967    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.5290   -0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8125    0.7495   -0.2936 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3626    0.9952    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.8244   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.4574    1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5403   -0.9092    1.8259 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(C(O[H])=C1O[H])[S](=O)(=O)O[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N11O21S/c42-12-4-1-8-21-36(63)51-28(32(59)40(67)68)38(65)47-17-27(56)45-13-6-3-9-20(35(62)49-21)50-39(66)29(33(60)41(69)70)52-37(64)22(15-25(44)54)48-26(55)16-23(53)19(43)7-2-5-14-46-34(61)18-10-11-24(74(71,72)73)31(58)30(18)57/h10-11,19-23,28-29,32-33,53,57-60H,1-9,12-17,42-43H2,(H2,44,54)(H,45,56)(H,46,61)(H,47,65)(H,48,55)(H,49,62)(H,50,66)(H,51,63)(H,52,64)(H,67,68)(H,69,70)(H,71,72,73)/t19-,20+,21-,22-,23+,28+,29-,32-,33-/m1/s1

> <INCHI_KEY>
ULYRNACUAOJJBY-UHFFFAOYSA-N

> <FORMULA>
C41H63N11O21S

> <MOLECULAR_WEIGHT>
1078.07

> <EXACT_MASS>
1077.392069267

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
105.95594189544074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-[(2R)-2-[(3S,4R)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6S,9R,12S)-9-(4-aminobutyl)-6-[(R)-carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-12.44919932161612

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7788843528594103

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5335526880514356

> <JCHEM_PKA_STRONGEST_BASIC>
10.174026254255901

> <JCHEM_POLAR_SURFACE_AREA>
558.0500000000001

> <JCHEM_REFRACTIVITY>
246.41470000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-[(2R)-2-[(3S,4R)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6S,9R,12S)-9-(4-aminobutyl)-6-[(R)-carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005051 (Pseudoalterobactin A)

     RDKit          3D

137138  0  0  0  0  0  0  0  0999 V2000
   -9.8614    5.2052   -0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8083    4.5560    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7505    3.0943   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    2.4481    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3226    1.0294    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9175    0.5381   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4712   -0.8832   -0.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -1.4824   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063   -2.4138   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.3507    0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7614   -0.0760    0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0478    1.0049    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    1.9967    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.5290   -0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8125    0.7495   -0.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.9952    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371    1.8244   -0.3858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    0.4574    1.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5403   -0.9092    1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -1.9013    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -2.0938   -0.3531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.6674    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.2341    0.9584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    0.3342    1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    0.6565    2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    0.0192    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.0449    0.6645 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5771    1.2607    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    0.1322   -0.7320 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5109   -1.0622   -1.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712    0.1859   -0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9146   -1.0701    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4218   -0.9939    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    0.1045    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    0.1904    1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0570    0.5272   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    0.7868   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4771    0.6252   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9991    1.0774   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428    1.2125   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2449    0.9270   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9475    1.1038   -1.0137 S   0  0  1  0  0  6  0  0  0  0  0  0
   19.2498    1.5822   -2.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5792    2.0620   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7148   -0.3828   -0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7870    0.4841    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7133    0.2007    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097    0.3453    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9825   -0.0940    1.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    1.7826   -1.6506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3443    2.3046   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3402    1.3620   -2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    2.1238   -3.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704    0.2969   -2.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -2.3402    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373   -2.8842    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6137   -2.1647    2.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0970   -2.1980    1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8705   -1.5183    2.9698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4145   -0.2277    2.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9379    0.5156    3.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3799    0.5055    2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9655    0.0671    1.0098 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7974   -0.7805   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3052   -1.9839    0.2721 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2920   -0.8694   -1.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2989   -2.3737   -1.8378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2448   -3.0879   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5682   -3.0492   -1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5507   -4.2090   -0.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8233   -2.5567   -1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897   -0.2883   -1.9933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0769    0.5137   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9250    1.4042   -2.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3921    5.7924   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4754    4.5301   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8321    5.0461    0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440    4.5314    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7467    2.6938   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5525    3.1956   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740    3.0139    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8377    2.6738    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6299    0.7722    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2362    0.3689    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    1.1135   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3204   -1.5000   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796   -1.7862   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    0.0412    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.2667   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737    1.1215   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    1.1106    2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.8152    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.2278    2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -1.6740   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.6417   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.1541   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232   -0.9821   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    0.7070   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5076   -0.7779    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976    1.9567    1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5240    1.0091   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450   -0.8942   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -1.2355   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    0.4678   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627    1.0151    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423   -1.9426   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4505   -1.1889    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7854   -1.9725    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7748   -0.8623   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4873    1.0589    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6150   -0.1285    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8430   -0.0042    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3086    1.3196   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7254    1.5646   -2.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0232   -1.0965   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4574   -0.1200    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5666   -0.3715    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4240    3.2791   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.5276   -3.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919   -1.7139    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -3.1501    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2574   -2.9232    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
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 72137  1  0
M  END
Download

PDB for NP0005051 (Pseudoalterobactin A)

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      -9.861   5.205  -0.402  0.00  0.00           N+0
HETATM    2  C   UNK     0      -8.808   4.556   0.336  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.751   3.094  -0.233  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.674   2.448   0.527  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.323   1.029   0.357  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.918   0.538  -0.961  0.00  0.00           C+0
HETATM    7  N   UNK     0      -6.471  -0.883  -0.915  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.256  -1.482  -0.806  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.006  -2.414  -1.711  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.114  -1.351   0.114  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.761  -0.076   0.609  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.048   1.005   0.603  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.384   1.997   0.586  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.049   0.529  -0.884  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.813   0.750  -0.294  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.363   0.995   0.198  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.237   1.824  -0.386  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.084   0.457   1.441  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.540  -0.909   1.826  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.745  -1.901   0.765  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.117  -2.094  -0.353  0.00  0.00           N+0
HETATM   22  O   UNK     0       1.773  -2.667   0.825  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.417   0.234   0.958  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.727   0.334   1.387  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.098   0.657   2.526  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.741   0.019   0.313  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.157   0.045   0.665  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.577   1.261   1.230  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.916   0.132  -0.732  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.511  -1.062  -1.482  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.371   0.186  -0.540  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.915  -1.070   0.090  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.422  -0.994   0.181  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.908   0.105   1.059  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.383   0.190   1.037  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.057   0.527  -0.120  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.346   0.787  -1.149  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.477   0.625  -0.288  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.999   1.077  -1.526  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.343   1.212  -1.724  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.245   0.927  -0.745  0.00  0.00           C+0
HETATM   42  S   UNK     0      18.948   1.104  -1.014  0.00  0.00           S+0
HETATM   43  O   UNK     0      19.250   1.582  -2.414  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.579   2.062  -0.024  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.715  -0.383  -0.811  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.787   0.484   0.482  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.713   0.201   1.446  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.410   0.345   0.679  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.982  -0.094   1.915  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.485   1.783  -1.651  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.344   2.305  -2.384  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.340   1.362  -2.838  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.231   2.124  -3.885  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.170   0.297  -2.887  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.355  -2.340   1.291  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.737  -2.884   1.331  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.614  -2.165   2.301  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.097  -2.198   1.958  0.00  0.00           C+0
HETATM   59  N   UNK     0      -8.870  -1.518   2.970  0.00  0.00           N+0
HETATM   60  C   UNK     0      -9.415  -0.228   2.988  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.938   0.516   3.950  0.00  0.00           O+0
HETATM   62  C   UNK     0     -10.380   0.505   2.208  0.00  0.00           C+0
HETATM   63  N   UNK     0     -10.966   0.067   1.010  0.00  0.00           N+0
HETATM   64  C   UNK     0     -10.797  -0.781  -0.058  0.00  0.00           C+0
HETATM   65  O   UNK     0     -11.305  -1.984   0.272  0.00  0.00           O+0
HETATM   66  C   UNK     0     -10.292  -0.869  -1.392  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.299  -2.374  -1.838  0.00  0.00           C+0
HETATM   68  O   UNK     0      -9.245  -3.088  -1.419  0.00  0.00           O+0
HETATM   69  C   UNK     0     -11.568  -3.049  -1.545  0.00  0.00           C+0
HETATM   70  O   UNK     0     -11.551  -4.209  -0.991  0.00  0.00           O+0
HETATM   71  O   UNK     0     -12.823  -2.557  -1.815  0.00  0.00           O+0
HETATM   72  N   UNK     0      -9.190  -0.288  -1.993  0.00  0.00           N+0
HETATM   73  C   UNK     0      -8.077   0.514  -1.944  0.00  0.00           C+0
HETATM   74  O   UNK     0      -7.925   1.404  -2.860  0.00  0.00           O+0
HETATM   75  H   UNK     0      -9.392   5.792  -1.179  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.475   4.530  -0.920  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.832   5.046   0.230  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.044   4.531   1.436  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.747   2.694  -0.040  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.553   3.196  -1.317  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.674   3.014   0.389  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.838   2.674   1.646  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.630   0.772   1.183  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.236   0.369   0.619  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.102   1.113  -1.365  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.320  -1.500  -1.028  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.180  -1.786  -0.383  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.529   0.041   1.540  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.529  -0.267  -1.169  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.374   1.121  -1.593  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.924   1.111   2.270  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.536  -0.815   2.066  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.059  -1.228   2.751  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.149  -1.674  -1.256  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.973  -2.642  -0.256  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.382  -0.154  -0.102  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.423  -0.982  -0.098  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.499   0.707  -0.577  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.508  -0.778   1.255  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.898   1.957   1.092  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.524   1.009  -1.253  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.545  -0.894  -1.907  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.153  -1.236  -2.274  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.912   0.468  -1.471  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.563   1.015   0.231  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.642  -1.943  -0.508  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.450  -1.189   1.085  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.785  -1.972   0.574  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.775  -0.862  -0.859  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.487   1.059   0.775  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.615  -0.129   2.092  0.00  0.00           H+0
HETATM  112  H   UNK     0      12.843  -0.004   1.937  0.00  0.00           H+0
HETATM  113  H   UNK     0      14.309   1.320  -2.308  0.00  0.00           H+0
HETATM  114  H   UNK     0      16.725   1.565  -2.693  0.00  0.00           H+0
HETATM  115  H   UNK     0      19.023  -1.097  -0.651  0.00  0.00           H+0
HETATM  116  H   UNK     0      17.457  -0.120   2.346  0.00  0.00           H+0
HETATM  117  H   UNK     0      15.567  -0.372   2.673  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.006   2.532  -1.096  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.424   3.279  -2.426  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.945  -0.528  -3.408  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.192  -1.714   2.178  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.588  -3.150   1.310  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.679  -3.962   1.653  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.257  -2.923   0.352  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.565  -2.695   3.309  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.328  -1.123   2.510  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.359  -1.962   0.942  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.369  -3.318   2.047  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.035  -2.145   3.841  0.00  0.00           H+0
HETATM  130  H   UNK     0      -9.938   1.537   2.009  0.00  0.00           H+0
HETATM  131  H   UNK     0     -11.203   0.817   2.972  0.00  0.00           H+0
HETATM  132  H   UNK     0     -11.943   0.617   0.956  0.00  0.00           H+0
HETATM  133  H   UNK     0     -11.238  -0.536  -2.076  0.00  0.00           H+0
HETATM  134  H   UNK     0     -10.263  -2.337  -2.987  0.00  0.00           H+0
HETATM  135  H   UNK     0      -9.390  -3.546  -0.543  0.00  0.00           H+0
HETATM  136  H   UNK     0     -13.646  -3.120  -1.924  0.00  0.00           H+0
HETATM  137  H   UNK     0      -9.253  -0.673  -3.103  0.00  0.00           H+0
CONECT    1    2   75   76                                                  
CONECT    2    1    3   77   78                                             
CONECT    3    2    4   79   80                                             
CONECT    4    3    5   81   82                                             
CONECT    5    4    6   83   84                                             
CONECT    6    5    7   73   85                                             
CONECT    7    6    8   86                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   55   87                                             
CONECT   11   10   12   88                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   50   89                                             
CONECT   15   14   16   90                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   91                                             
CONECT   19   18   20   92   93                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   94   95                                                  
CONECT   22   20                                                            
CONECT   23   18   24   96                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   97   98                                             
CONECT   27   26   28   29   99                                             
CONECT   28   27  100                                                       
CONECT   29   27   30   31  101                                             
CONECT   30   29  102  103                                                  
CONECT   31   29   32  104  105                                             
CONECT   32   31   33  106  107                                             
CONECT   33   32   34  108  109                                             
CONECT   34   33   35  110  111                                             
CONECT   35   34   36  112                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   48                                                  
CONECT   39   38   40  113                                                  
CONECT   40   39   41  114                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42  115                                                       
CONECT   46   41   47   48                                                  
CONECT   47   46  116                                                       
CONECT   48   46   49   38                                                  
CONECT   49   48  117                                                       
CONECT   50   14   51   52  118                                             
CONECT   51   50  119                                                       
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  120                                                       
CONECT   55   10   56  121  122                                             
CONECT   56   55   57  123  124                                             
CONECT   57   56   58  125  126                                             
CONECT   58   57   59  127  128                                             
CONECT   59   58   60  129                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  130  131                                             
CONECT   63   62   64  132                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   72  133                                             
CONECT   67   66   68   69  134                                             
CONECT   68   67  135                                                       
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69  136                                                       
CONECT   72   66   73  137                                                  
CONECT   73   72   74    6                                                  
CONECT   74   73                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    2                                                            
CONECT   78    2                                                            
CONECT   79    3                                                            
CONECT   80    3                                                            
CONECT   81    4                                                            
CONECT   82    4                                                            
CONECT   83    5                                                            
CONECT   84    5                                                            
CONECT   85    6                                                            
CONECT   86    7                                                            
CONECT   87   10                                                            
CONECT   88   11                                                            
CONECT   89   14                                                            
CONECT   90   15                                                            
CONECT   91   18                                                            
CONECT   92   19                                                            
CONECT   93   19                                                            
CONECT   94   21                                                            
CONECT   95   21                                                            
CONECT   96   23                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   31                                                            
CONECT  106   32                                                            
CONECT  107   32                                                            
CONECT  108   33                                                            
CONECT  109   33                                                            
CONECT  110   34                                                            
CONECT  111   34                                                            
CONECT  112   35                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   45                                                            
CONECT  116   47                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   62                                                            
CONECT  131   62                                                            
CONECT  132   63                                                            
CONECT  133   66                                                            
CONECT  134   67                                                            
CONECT  135   68                                                            
CONECT  136   71                                                            
CONECT  137   72                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  276    0
END
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3D PDB for NP0005051 (Pseudoalterobactin A)

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SMILES for NP0005051 (Pseudoalterobactin A)
[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(C(O[H])=C1O[H])[S](=O)(=O)O[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
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INCHI for NP0005051 (Pseudoalterobactin A)
InChI=1S/C41H63N11O21S/c42-12-4-1-8-21-36(63)51-28(32(59)40(67)68)38(65)47-17-27(56)45-13-6-3-9-20(35(62)49-21)50-39(66)29(33(60)41(69)70)52-37(64)22(15-25(44)54)48-26(55)16-23(53)19(43)7-2-5-14-46-34(61)18-10-11-24(74(71,72)73)31(58)30(18)57/h10-11,19-23,28-29,32-33,53,57-60H,1-9,12-17,42-43H2,(H2,44,54)(H,45,56)(H,46,61)(H,47,65)(H,48,55)(H,49,62)(H,50,66)(H,51,63)(H,52,64)(H,67,68)(H,69,70)(H,71,72,73)/t19-,20+,21-,22-,23+,28+,29-,32-,33-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N2-(4-Amino-8-((2,3-dihydroxy-4-sulfobenzoyl)amino)-3-hydroxyoctanoyl)asparaginyl-N-(9-(4-aminobutyl)-6-(carboxy(hydroxy)methyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl)-3-hydroxy-al pha-asparagineMeSH
3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulfophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoateGenerator
3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulphophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoateGenerator
3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulphophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(4-aminobutyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoic acidGenerator
Chemical FormulaC41H63N11O21S
Average Mass1078.0700 Da
Monoisotopic Mass1077.39207 Da
IUPAC Name(2R,3R)-3-[(2R)-2-[(3S,4R)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6S,9R,12S)-9-(4-aminobutyl)-6-[(R)-carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid
Traditional Name(2R,3R)-3-[(2R)-2-[(3S,4R)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6S,9R,12S)-9-(4-aminobutyl)-6-[(R)-carboxy(hydroxy)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
NCCCCC1NC(=O)C(CCCCNC(=O)CNC(=O)C(NC1=O)C(O)C(O)=O)NC(=O)C(NC(=O)C(CC(N)=O)NC(=O)CC(O)C(N)CCCCNC(=O)C1=C(O)C(O)=C(C=C1)S(O)(=O)=O)C(O)C(O)=O
InChI Identifier
InChI=1S/C41H63N11O21S/c42-12-4-1-8-21-36(63)51-28(32(59)40(67)68)38(65)47-17-27(56)45-13-6-3-9-20(35(62)49-21)50-39(66)29(33(60)41(69)70)52-37(64)22(15-25(44)54)48-26(55)16-23(53)19(43)7-2-5-14-46-34(61)18-10-11-24(74(71,72)73)31(58)30(18)57/h10-11,19-23,28-29,32-33,53,57-60H,1-9,12-17,42-43H2,(H2,44,54)(H,45,56)(H,46,61)(H,47,65)(H,48,55)(H,49,62)(H,50,66)(H,51,63)(H,52,64)(H,67,68)(H,69,70)(H,71,72,73)
InChI KeyULYRNACUAOJJBY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
PseudoalteromonasNPAtlas
Species Where Detected
Species NameSourceReference
Pseudoalteromonas sp. KP20-4KNApSAcK Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ALOGPS
logP-12ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area558.05 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity246.41 m³·mol⁻¹ChemAxon
Polarizability105.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA014081  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00014997  
Chemspider ID9609578  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11434714  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kanoh K, Kamino K, Leleo G, Adachi K, Shizuri Y: Pseudoalterobactin A and B, new siderophores excreted by marine bacterium Pseudoalteromonas sp. KP20-4. J Antibiot (Tokyo). 2003 Oct;56(10):871-5. doi: 10.7164/antibiotics.56.871. [PubMed:14700282  ]