Np mrd loader

Showing NP-Card for Delftibactin A (NP0011478)

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Record Information
Version2.0
Created at2021-01-05 21:09:15 UTC
Updated at2021-07-15 17:09:03 UTC
NP-MRD IDNP0011478
Secondary Accession NumbersNone
Natural Product Identification
Common NameDelftibactin A
Provided ByNPAtlasNPAtlas Logo
Description Delftibactin A is found in Delftia acidovorans. Based on a literature review very few articles have been published on Delftibactin A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011478 (Delftibactin A)


  Mrv1652307012121543D          

140140  0  0  0  0            999 V2000
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 61131  1  0  0  0  0
 64132  1  0  0  0  0
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 66134  1  0  0  0  0
 66135  1  0  0  0  0
 67136  1  0  0  0  0
 67137  1  0  0  0  0
 68138  1  0  0  0  0
 68139  1  0  0  0  0
 70140  1  0  0  0  0
M  END
Download

3D MOL for NP0011478 (Delftibactin A)

     RDKit          3D

140140  0  0  0  0  0  0  0  0999 V2000
    2.4584   -3.0890    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.3996    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -0.9892    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.8418    0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4065   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.0705   -2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.3039   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.8410   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -0.7088   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.0489   -1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -1.3329    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9381   -1.2138   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -1.1132   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.0637   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.0621   -0.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8867   -0.0030   -1.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    0.7757   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2187    0.4530    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6561    1.8794   -1.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3722    1.6022   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7384    3.0848   -1.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4856    4.1321   -2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359    3.4954   -0.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0960    3.8920    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    2.4158   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9509   -2.3537   -1.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2727   -2.3180   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -3.5740   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -4.5190   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374   -3.7809   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899   -1.0831    1.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5304    0.3241    2.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -2.0604    2.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.6124    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.6159    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.2520    1.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.4822    1.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0358   -0.4410    2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.3225    3.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.3324    4.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.9642    5.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619   -1.6224    5.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6818    5.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.7829    6.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.8430    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -0.8852   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -1.1329    0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -1.4159   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4940   -2.9251   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -3.6018   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8513    2.2728    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0015    2.9760    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7382    3.8070   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1223    3.9275    0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446   -0.3689   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6241   -1.5989   -2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9142    0.1358   -1.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0741   -0.7314   -1.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -13.8516    0.0430    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2270    0.3228   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4440    0.7995   -0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2607    0.0803   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4577    0.5887   -2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.2194    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011478 (Delftibactin A)


  Mrv1652307012121543D          

140140  0  0  0  0            999 V2000
    2.4584   -3.0890    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.3996    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -0.9892    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.8418    0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4065   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.0705   -2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.3039   -1.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2106   -0.8410   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -0.7088   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.0489   -1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -1.3329    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9381   -1.2138   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -1.1132   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H68N14O18/c1-5-21(46-26(58)15-45-36(66)27(20(4)57)51-37(67)28(30(60)39(69)70)52-31(61)18(2)29(59)19(3)41)32(62)47-23(10-7-13-53(71)17-56)34(64)50-25(16-55)35(65)48-22(9-6-12-44-40(42)43)33(63)49-24-11-8-14-54(72)38(24)68/h5,17-20,22-25,27-30,55,57,59-60,71-72H,6-16,41H2,1-4H3,(H,45,66)(H,46,58)(H,47,62)(H,48,65)(H,49,63)(H,50,64)(H,51,67)(H,52,61)(H,69,70)(H4,42,43,44)/b21-5-/t18-,19-,20-,22+,23+,24-,25-,27-,28+,29-,30+/m0/s1

> <INCHI_KEY>
GCNNBBXYZHJYOR-SQFVCTCFSA-N

> <FORMULA>
C40H68N14O18

> <MOLECULAR_WEIGHT>
1033.064

> <EXACT_MASS>
1032.483601406

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.67969759151664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-[(2S,3S,4S)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2S)-1-[({[(1Z)-1-{[(1R)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-13.991016612833857

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.057845385129525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.339048601015901

> <JCHEM_PKA_STRONGEST_BASIC>
10.757057968529242

> <JCHEM_POLAR_SURFACE_AREA>
522.5199999999999

> <JCHEM_REFRACTIVITY>
244.35420000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-[(2S,3S,4S)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2S)-1-[({[(1Z)-1-{[(1R)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011478 (Delftibactin A)

     RDKit          3D

140140  0  0  0  0  0  0  0  0999 V2000
    2.4584   -3.0890    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.3996    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424   -0.9892    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -0.8418    0.1896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4065   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -0.0705   -2.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.3039   -1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.8410   -0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068   -0.7088   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774   -0.0489   -1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5686   -1.3329    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9381   -1.2138   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -1.1132   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2695   -1.0637   -2.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2370   -1.0621   -0.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8867   -0.0030   -1.6798 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    0.7757   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2187    0.4530    0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6561    1.8794   -1.6318 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3722    1.6022   -2.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7384    3.0848   -1.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4856    4.1321   -2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0359    3.4954   -0.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0960    3.8920    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    2.4158   -0.1065 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9509   -2.3537   -1.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2727   -2.3180   -0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766   -3.5740   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -4.5190   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374   -3.7809   -1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899   -1.0831    1.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5304    0.3241    2.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458   -2.0604    2.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.6124    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.6159    0.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -1.2520    1.5294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.4822    1.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0358   -0.4410    2.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2719    0.3225    3.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    0.3324    4.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -0.9642    5.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619   -1.6224    5.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6818    5.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811   -2.7829    6.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.8430    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -0.8852   -0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -1.1329    0.3173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -1.4159   -1.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4940   -2.9251   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -3.6018   -0.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5677   -0.6843   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0599   -0.4095    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -0.3094   -2.2547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4671    0.4282   -2.2720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3814    1.8614   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9039    2.4341   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8513    2.2728    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0015    2.9760    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7382    3.8070   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2862    4.7481   -1.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1223    3.9275    0.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6446   -0.3689   -2.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6241   -1.5989   -2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9142    0.1358   -1.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0741   -0.7314   -1.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.1551   -1.5892   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0175   -1.1909    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8516    0.0430    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2270    0.3228   -0.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4440    0.7995   -0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2607    0.0803   -1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4577    0.5887   -2.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.2194    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -2.9127    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -2.9412    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -2.7950    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -1.0016    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -0.8728   -2.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    0.7563   -1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273   -1.3893    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -2.4469    0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -1.2002    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5494   -0.9302    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098    0.1908   -2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4778    2.2547   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7046    1.6242   -3.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8386    0.6062   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2315    2.3158   -3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0233    2.7821   -2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9182    4.7263   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3761    4.3730   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2553    3.0159    1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7659    4.7864    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0279    4.0934   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186    2.3851    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2156    2.6123   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0320   -2.3601   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3853   -2.9950   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   -4.6120   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213   -1.2249    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411    0.3016    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086    0.7399    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6276    1.0084    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022   -2.9267    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080   -2.1673    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141    0.6003    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -1.4832    3.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -0.0070    3.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    0.0468    2.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0246    1.4198    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    0.8212    5.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5471    0.9265    4.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -2.5883    5.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.1846    5.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4230   -1.2023    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990   -1.1352   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614   -3.1807   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774   -3.2776   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410   -3.2907   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -0.5911   -3.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5401    0.5555   -3.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4661    2.2720   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8269    2.3847   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668    2.0878   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    3.5727   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3338    2.5813    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0660    1.1658    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6724    4.6424   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6098    5.5071   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6933    3.1072    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5486    4.8665    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9880    1.1362   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8908   -1.4828   -2.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1063   -1.7768    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5235   -2.6322   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7494   -2.0124    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4595   -1.0611    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7934   -0.0166    1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2451    0.9102    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5153    1.6931   -0.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  3
 59 60  1  0
 59 61  1  0
 54 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  2  0
 71 65  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  4 77  1  0
  7 78  1  0
  7 79  1  0
  8 80  1  0
 11 81  1  1
 12 82  1  0
 15 83  1  1
 16 84  1  0
 19 85  1  1
 20 86  1  0
 20 87  1  0
 20 88  1  0
 21 89  1  6
 22 90  1  0
 23 91  1  6
 24 92  1  0
 24 93  1  0
 24 94  1  0
 25 95  1  0
 25 96  1  0
 26 97  1  6
 27 98  1  0
 30 99  1  0
 31100  1  6
 32101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
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 37106  1  6
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 60128  1  0
 60129  1  0
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 70140  1  0
M  END
Download

PDB for NP0011478 (Delftibactin 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  C   UNK     0       2.458  -3.089   1.073  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.181  -2.400   1.194  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.142  -0.989   0.639  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.379  -0.842   0.190  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.836  -0.407  -1.095  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.017  -0.071  -2.002  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.258  -0.304  -1.450  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.211  -0.841  -0.541  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.607  -0.709  -0.730  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.977  -0.049  -1.739  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.569  -1.333   0.234  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.938  -1.214  -0.003  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.781  -1.113  -1.133  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.270  -1.064  -2.275  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.237  -1.062  -0.962  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.887  -0.003  -1.680  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.909   0.776  -1.083  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.219   0.453   0.143  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.656   1.879  -1.632  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.372   1.602  -2.944  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.738   3.085  -1.922  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.486   4.132  -2.432  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.036   3.495  -0.657  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.096   3.892   0.374  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.245   2.416  -0.107  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.951  -2.354  -1.350  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.273  -2.318  -0.944  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.277  -3.574  -0.982  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.765  -4.519  -0.324  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.937  -3.781  -1.379  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.190  -1.083   1.676  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.530   0.324   2.104  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.846  -2.060   2.447  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.193  -0.612   0.908  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.425   0.616   0.458  0.00  0.00           O+0
HETATM   36  N   UNK     0      -1.257  -1.252   1.529  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.554  -0.482   1.594  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.036  -0.441   2.970  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.272   0.323   3.281  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.641   0.332   4.760  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.865  -0.964   5.321  0.00  0.00           N+0
HETATM   42  O   UNK     0      -6.062  -1.622   5.281  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.781  -1.682   5.971  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.981  -2.783   6.476  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.353  -0.843   0.447  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.648  -0.885  -0.668  0.00  0.00           O+0
HETATM   47  N   UNK     0      -4.672  -1.133   0.317  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.261  -1.416  -1.024  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.494  -2.925  -1.143  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.291  -3.602  -0.996  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.568  -0.684  -1.077  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.060  -0.410   0.083  0.00  0.00           O+0
HETATM   53  N   UNK     0      -7.220  -0.309  -2.255  0.00  0.00           N+0
HETATM   54  C   UNK     0      -8.467   0.428  -2.272  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.381   1.861  -1.957  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.904   2.434  -0.702  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.851   2.273   0.463  0.00  0.00           C+0
HETATM   58  N   UNK     0     -10.002   2.976   0.258  0.00  0.00           N+0
HETATM   59  C   UNK     0     -10.738   3.807  -0.210  0.00  0.00           C+0
HETATM   60  N   UNK     0     -10.286   4.748  -1.213  0.00  0.00           N+0
HETATM   61  N   UNK     0     -12.122   3.928   0.137  0.00  0.00           N+0
HETATM   62  C   UNK     0      -9.645  -0.369  -2.064  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.624  -1.599  -2.283  0.00  0.00           O+0
HETATM   64  N   UNK     0     -10.914   0.136  -1.608  0.00  0.00           N+0
HETATM   65  C   UNK     0     -12.074  -0.731  -1.494  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.155  -1.589  -0.282  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.018  -1.191   0.830  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.852   0.043   0.668  0.00  0.00           C+0
HETATM   69  N   UNK     0     -14.227   0.323  -0.703  0.00  0.00           N+0
HETATM   70  O   UNK     0     -15.444   0.800  -1.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -13.261   0.080  -1.732  0.00  0.00           C+0
HETATM   72  O   UNK     0     -13.458   0.589  -2.857  0.00  0.00           O+0
HETATM   73  H   UNK     0       2.284  -4.219   1.081  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.946  -2.913   0.095  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.127  -2.941   1.956  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.340  -2.795   1.599  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.224  -1.002   0.860  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.357  -0.873  -2.435  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.519   0.756  -1.752  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.927  -1.389   0.299  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.309  -2.447   0.050  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.550  -1.200   0.925  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.549  -0.930   0.130  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.610   0.191  -2.660  0.00  0.00           H+0
HETATM   85  H   UNK     0      14.478   2.255  -0.951  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.705   1.624  -3.801  0.00  0.00           H+0
HETATM   87  H   UNK     0      14.839   0.606  -2.883  0.00  0.00           H+0
HETATM   88  H   UNK     0      15.232   2.316  -3.074  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.023   2.782  -2.694  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.918   4.726  -3.001  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.376   4.373  -0.791  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.255   3.016   1.020  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.766   4.786   0.905  0.00  0.00           H+0
HETATM   94  H   UNK     0      14.028   4.093  -0.205  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.419   2.385   0.944  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.216   2.612  -0.233  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.032  -2.360  -2.496  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.385  -2.995  -0.230  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.700  -4.612  -1.921  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.121  -1.225   1.802  0.00  0.00           H+0
HETATM  101  H   UNK     0       7.741   0.302   3.197  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.409   0.740   1.622  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.628   1.008   1.993  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.402  -2.927   2.346  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.308  -2.167   1.974  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.214   0.600   1.356  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.125  -1.483   3.423  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.215  -0.007   3.631  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.190   0.047   2.763  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.025   1.420   3.072  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.826   0.821   5.369  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.547   0.927   4.887  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.969  -2.588   5.428  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.830  -1.185   5.967  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.423  -1.202   1.057  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.599  -1.135  -1.818  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.861  -3.181  -2.161  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.177  -3.278  -0.356  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.841  -3.291  -0.189  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.736  -0.591  -3.151  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.540   0.556  -3.529  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.466   2.272  -2.132  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.827   2.385  -2.819  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.867   2.088  -0.463  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.850   3.573  -0.887  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.334   2.581   1.413  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.066   1.166   0.598  0.00  0.00           H+0
HETATM  128  H   UNK     0     -10.672   4.642  -2.166  0.00  0.00           H+0
HETATM  129  H   UNK     0      -9.610   5.507  -1.019  0.00  0.00           H+0
HETATM  130  H   UNK     0     -12.693   3.107   0.377  0.00  0.00           H+0
HETATM  131  H   UNK     0     -12.549   4.867   0.135  0.00  0.00           H+0
HETATM  132  H   UNK     0     -10.988   1.136  -1.381  0.00  0.00           H+0
HETATM  133  H   UNK     0     -11.891  -1.483  -2.363  0.00  0.00           H+0
HETATM  134  H   UNK     0     -11.106  -1.777   0.095  0.00  0.00           H+0
HETATM  135  H   UNK     0     -12.524  -2.632  -0.618  0.00  0.00           H+0
HETATM  136  H   UNK     0     -13.749  -2.012   1.077  0.00  0.00           H+0
HETATM  137  H   UNK     0     -12.460  -1.061   1.810  0.00  0.00           H+0
HETATM  138  H   UNK     0     -14.793  -0.017   1.264  0.00  0.00           H+0
HETATM  139  H   UNK     0     -13.245   0.910   1.038  0.00  0.00           H+0
HETATM  140  H   UNK     0     -15.515   1.693  -0.553  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   77                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   78   79                                             
CONECT    8    7    9   80                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   31   81                                             
CONECT   12   11   13   82                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26   83                                             
CONECT   16   15   17   84                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   85                                             
CONECT   20   19   86   87   88                                             
CONECT   21   19   22   23   89                                             
CONECT   22   21   90                                                       
CONECT   23   21   24   25   91                                             
CONECT   24   23   92   93   94                                             
CONECT   25   23   95   96                                                  
CONECT   26   15   27   28   97                                             
CONECT   27   26   98                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   99                                                       
CONECT   31   11   32   33  100                                             
CONECT   32   31  101  102  103                                             
CONECT   33   31  104                                                       
CONECT   34    3   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37  105                                                  
CONECT   37   36   38   45  106                                             
CONECT   38   37   39  107  108                                             
CONECT   39   38   40  109  110                                             
CONECT   40   39   41  111  112                                             
CONECT   41   40   42   43                                                  
CONECT   42   41  113                                                       
CONECT   43   41   44  114                                                  
CONECT   44   43                                                            
CONECT   45   37   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  115                                                  
CONECT   48   47   49   51  116                                             
CONECT   49   48   50  117  118                                             
CONECT   50   49  119                                                       
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  120                                                  
CONECT   54   53   55   62  121                                             
CONECT   55   54   56  122  123                                             
CONECT   56   55   57  124  125                                             
CONECT   57   56   58  126  127                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59  128  129                                                  
CONECT   61   59  130  131                                                  
CONECT   62   54   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65  132                                                  
CONECT   65   64   66   71  133                                             
CONECT   66   65   67  134  135                                             
CONECT   67   66   68  136  137                                             
CONECT   68   67   69  138  139                                             
CONECT   69   68   70   71                                                  
CONECT   70   69  140                                                       
CONECT   71   69   72   65                                                  
CONECT   72   71                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    4                                                            
CONECT   78    7                                                            
CONECT   79    7                                                            
CONECT   80    8                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   15                                                            
CONECT   84   16                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   24                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   27                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   47                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   50                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
CONECT  131   61                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   67                                                            
CONECT  138   68                                                            
CONECT  139   68                                                            
CONECT  140   70                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  280    0
END
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3D PDB for NP0011478 (Delftibactin A)

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SMILES for NP0011478 (Delftibactin A)
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[H]
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INCHI for NP0011478 (Delftibactin A)
InChI=1S/C40H68N14O18/c1-5-21(46-26(58)15-45-36(66)27(20(4)57)51-37(67)28(30(60)39(69)70)52-31(61)18(2)29(59)19(3)41)32(62)47-23(10-7-13-53(71)17-56)34(64)50-25(16-55)35(65)48-22(9-6-12-44-40(42)43)33(63)49-24-11-8-14-54(72)38(24)68/h5,17-20,22-25,27-30,55,57,59-60,71-72H,6-16,41H2,1-4H3,(H,45,66)(H,46,58)(H,47,62)(H,48,65)(H,49,63)(H,50,64)(H,51,67)(H,52,61)(H,69,70)(H4,42,43,44)/b21-5-/t18-,19-,20-,22+,23+,24-,25-,27-,28+,29-,30+/m0/s1
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Synonyms
ValueSource
3-[(4-Amino-1,3-dihydroxy-2-methylpentylidene)amino]-3-({1-[({[(1Z)-1-[(1-{[1-({4-carbamimidamido-1-[(1-hydroxy-2-oxopiperidin-3-yl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-(N-hydroxyformamido)butyl)-C-hydroxycarbonimidoyl]prop-1-en-1-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)-2-hydroxypropanoateGenerator
Chemical FormulaC40H68N14O18
Average Mass1033.0640 Da
Monoisotopic Mass1032.48360 Da
IUPAC Name(2R,3R)-3-[(2S,3S,4S)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2S)-1-[({[(1Z)-1-{[(1R)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid
Traditional Name(2R,3R)-3-[(2S,3S,4S)-4-amino-3-hydroxy-2-methylpentanamido]-3-{[(1S,2S)-1-[({[(1Z)-1-{[(1R)-1-{[(1S)-1-({4-[(diaminomethylidene)amino]-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}butyl}carbamoyl)-2-hydroxyethyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}prop-1-en-1-yl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
C\C=C(/NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(C)C(O)C(C)N)C(O)C(O)=O)C(C)O)C(=O)NC(CCCN(O)C=O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCN(O)C1=O
InChI Identifier
InChI=1S/C40H68N14O18/c1-5-21(46-26(58)15-45-36(66)27(20(4)57)51-37(67)28(30(60)39(69)70)52-31(61)18(2)29(59)19(3)41)32(62)47-23(10-7-13-53(71)17-56)34(64)50-25(16-55)35(65)48-22(9-6-12-44-40(42)43)33(63)49-24-11-8-14-54(72)38(24)68/h5,17-20,22-25,27-30,55,57,59-60,71-72H,6-16,41H2,1-4H3,(H,45,66)(H,46,58)(H,47,62)(H,48,65)(H,49,63)(H,50,64)(H,51,67)(H,52,61)(H,69,70)(H4,42,43,44)/b21-5-
InChI KeyGCNNBBXYZHJYOR-SQFVCTCFSA-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
Delftia acidovoransNPAtlas
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-2.7ALOGPS
logP-14ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)10.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area522.52 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity244.35 m³·mol⁻¹ChemAxon
Polarizability103.68 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020191  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444604  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70680458  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References