NP-MRD: Showing NP-Card for Gobichelin A (NP0011445)

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Record Information

Version

2.0

Created at

2021-01-05 21:08:03 UTC

Updated at

2021-07-15 17:08:57 UTC

NP-MRD ID

NP0011445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gobichelin A

Provided By

NPAtlas

Description

Gobichelin A is found in Streptomyces sp. NRRL F-4415. Gobichelin A was first documented in 2013 (PMID: 23336063). Based on a literature review very few articles have been published on (2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-2-{[(2S)-1-hydroxy-2-({hydroxy[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}hexanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 89 92  0  0  0  0            999 V2000
   -0.6010   -6.7528    0.3415 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4853   -6.1675    1.3101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8157   -5.2090    2.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720   -4.0245    1.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1766   -3.2124    0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6835   -1.9647    0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3392   -2.0765   -0.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.6519   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.1315    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -1.7766   -1.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6712   -3.0380   -2.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9667   -4.2728   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -4.7265   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -5.8635   -0.9682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -6.1437   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -5.1905   -1.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.2650   -1.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.0890   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.8418   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    0.6587   -1.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682    0.4115    0.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6669    1.5950    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    2.6240   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.0356    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    4.3970    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    5.7138    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    6.7274    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    6.3828   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    5.0346   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    4.7875   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    2.1081   -1.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -1.2049   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.7813   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.9164    0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4553   -0.2897   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2978    2.0385    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    3.2519    1.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0872    4.4121    0.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8838    5.6599    0.5092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3108    5.3947    0.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7691    4.2386    0.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0870    3.9374    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2252    2.8910    2.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -6.5780    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6403   -3.1834   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -2.8836   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -4.2408   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -7.0159   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -5.1191   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.8827   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    0.2749   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    0.2384    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.4694    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    3.5936    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8644    7.1465   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    3.9419   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2698   -1.9627   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993   -0.6962   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398    1.9325   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    3.2337    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    4.6010    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4616    6.4833   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    5.8365    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9565    6.2868    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572    5.1804   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893    4.3900    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -0.6010   -6.7528    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -6.1675    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -5.2090    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 89  1  0
M  END


  Mrv1652307012121543D          

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 46 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N=C(OC2([H])[H])C2=C([H])C([H])=C([H])C([H])=C2O[H])C([H])([H])C2=C([H])N=C([H])N2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N9O9/c31-10-4-3-7-19(25(42)37-22(14-40)27(44)35-20-8-5-11-39(47)30(20)46)34-26(43)21(12-17-13-32-16-33-17)36-28(45)23-15-48-29(38-23)18-6-1-2-9-24(18)41/h1-2,6,9,13,16,19-23,40-41,47H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,43)(H,35,44)(H,36,45)(H,37,42)/t19-,20+,21+,22+,23+/m1/s1

> <INCHI_KEY>
LRVQAPVXSPHVLF-QCBQRGATSA-N

> <FORMULA>
C30H41N9O9

> <MOLECULAR_WEIGHT>
671.712

> <EXACT_MASS>
671.302723936

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.93349124395107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamide

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-3.8655801864708974

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.963737026367518

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.271038418705146

> <JCHEM_PKA_STRONGEST_BASIC>
10.55307227781953

> <JCHEM_POLAR_SURFACE_AREA>
273.68999999999994

> <JCHEM_REFRACTIVITY>
168.03090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -0.6010   -6.7528    0.3415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853   -6.1675    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -5.2090    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -4.0245    1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766   -3.2124    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -1.9647    0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3392   -2.0765   -0.7521 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.6519   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -1.1315    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -1.7766   -1.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6712   -3.0380   -2.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -4.2728   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857   -4.7265   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -5.8635   -0.9682 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -6.1437   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -5.1905   -1.1699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.2650   -1.3612 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.0890   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    0.8418   -2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    0.6587   -1.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9682    0.4115    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669    1.5950    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    2.6240   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.0356    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    4.3970    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    5.7138    1.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893    6.7274    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347    6.3828   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    5.0346   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    4.7875   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440    2.1081   -1.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -1.2049   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.7813   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0266   -0.9164    0.4395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -0.1689   -0.1272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3985   -1.0006   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -0.2897   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304    1.0881    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    1.3225    1.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    2.0385    0.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    3.2519    1.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0872    4.4121    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    5.6599    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3108    5.3947    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7691    4.2386    0.8065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0870    3.9374    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330    3.4436    1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2252    2.8910    2.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906   -6.5780    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -6.3507   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -6.9969    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -5.6710    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -4.8277    2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -5.7857    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -3.3730    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -4.2447    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -3.8367    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -2.8902    1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.3396    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -2.5321   -1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.9830   -2.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -3.1834   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -2.8836   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -4.2408   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -7.0159   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -5.1191   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.8827   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    0.2749   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719    0.2384    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.4694    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    3.5936    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    5.9685    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    7.7645    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    7.1465   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    3.9419   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.2357    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    0.0506   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707   -1.1971    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.9627   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993   -0.6962   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398    1.9325   -0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    3.2337    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0140    4.6010    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694    4.1166   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616    6.4833   -0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8558    5.8365    1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9565    6.2868    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572    5.1804   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893    4.3900    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 21 22  1  0
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  6 32  1  0
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 35 36  1  0
 36 37  1  0
 35 38  1  0
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 43 44  1  0
 44 45  1  0
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 47 41  1  0
 29 24  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
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  4 55  1  0
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 10 61  1  6
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 13 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  6
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 46 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  N   UNK     0      -0.601  -6.753   0.342  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.485  -6.168   1.310  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.816  -5.209   2.232  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.172  -4.024   1.611  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.177  -3.212   0.869  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.684  -1.965   0.235  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.339  -2.076  -0.752  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.664  -1.652  -0.640  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.058  -1.131   0.435  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.646  -1.777  -1.741  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.671  -3.038  -2.487  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.967  -4.273  -1.780  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.286  -4.726  -1.637  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.282  -5.864  -0.968  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.992  -6.144  -0.683  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.197  -5.191  -1.170  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.951  -1.265  -1.361  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.333   0.089  -1.557  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.470   0.842  -2.072  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.626   0.659  -1.211  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.968   0.412   0.239  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.667   1.595   0.589  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.229   2.624  -0.261  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.438   4.036   0.028  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.114   4.397   1.202  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.328   5.714   1.530  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.889   6.727   0.723  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.235   6.383  -0.417  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.000   5.035  -0.780  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.332   4.787  -1.947  0.00  0.00           O+0
HETATM   31  N   UNK     0       5.644   2.108  -1.275  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.860  -1.205  -0.276  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.793  -0.781  -1.474  0.00  0.00           O+0
HETATM   34  N   UNK     0      -3.027  -0.916   0.440  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.142  -0.169  -0.127  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.399  -1.001  -0.131  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.455  -0.290  -0.676  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.330   1.088   0.639  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.598   1.323   1.657  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.298   2.038   0.275  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.431   3.252   1.071  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.087   4.412   0.124  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.884   5.660   0.509  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.311   5.395   0.066  0.00  0.00           C+0
HETATM   45  N   UNK     0      -7.769   4.239   0.807  0.00  0.00           N+0
HETATM   46  O   UNK     0      -9.087   3.937   0.796  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.833   3.444   1.527  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.225   2.891   2.582  0.00  0.00           O+0
HETATM   49  H   UNK     0       0.391  -6.578   0.590  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.798  -6.351  -0.596  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.998  -6.997   1.889  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.333  -5.671   0.786  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.545  -4.828   2.995  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.011  -5.786   2.770  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.187  -3.373   2.465  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.746  -4.245   1.042  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.788  -3.837   0.156  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.946  -2.890   1.635  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.268  -1.340   1.086  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.057  -2.532  -1.675  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.262  -0.983  -2.476  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.640  -3.183  -2.940  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.311  -2.884  -3.396  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.195  -4.241  -2.011  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.617  -7.016  -0.139  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.181  -5.119  -1.117  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.669  -1.883  -0.924  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.473   0.275  -1.817  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.072   0.238   0.870  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.635  -0.469   0.363  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.454   3.594   1.826  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.859   5.968   2.451  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.059   7.765   0.985  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.864   7.146  -1.090  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.088   3.942  -2.342  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.139  -1.236   1.427  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.882   0.051  -1.182  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.671  -1.197   0.948  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.270  -1.963  -0.654  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.799  -0.696  -1.515  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.940   1.933  -0.551  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.731   3.234   1.923  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.014   4.601   0.156  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.469   4.117  -0.875  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.462   6.483  -0.100  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.856   5.837   1.587  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.957   6.287   0.258  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.257   5.180  -1.034  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.489   4.390   1.588  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   32   59                                             
CONECT    7    6    8   60                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   64                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   65                                                  
CONECT   16   15   12   66                                                  
CONECT   17   10   18   67                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31   68                                             
CONECT   21   20   22   69   70                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   71                                                  
CONECT   26   25   27   72                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   24                                                  
CONECT   30   29   75                                                       
CONECT   31   23   20                                                       
CONECT   32    6   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   76                                                  
CONECT   35   34   36   38   77                                             
CONECT   36   35   37   78   79                                             
CONECT   37   36   80                                                       
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   81                                                  
CONECT   41   40   42   47   82                                             
CONECT   42   41   43   83   84                                             
CONECT   43   42   44   85   86                                             
CONECT   44   43   45   87   88                                             
CONECT   45   44   46   47                                                  
CONECT   46   45   89                                                       
CONECT   47   45   48   41                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   37                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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   -5.8838    5.6599    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6403   -3.1834   -2.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1953   -4.2408   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -7.0159   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -5.1191   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.8827   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  6 32  1  0
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 29 24  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  7 60  1  0
 10 61  1  6
 11 62  1  0
 11 63  1  0
 13 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 20 68  1  6
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 35 77  1  6
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 42 84  1  0
 43 85  1  0
 43 86  1  0
 44 87  1  0
 44 88  1  0
 46 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-6-Amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}ethyl]-2-{[(2S)-1-hydroxy-2-({hydroxy[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}hexanimidate	Generator

Chemical Formula

C₃₀H₄₁N₉O₉

Average Mass

671.7120 Da

Monoisotopic Mass

671.30272 Da

IUPAC Name

(2R)-6-amino-N-[(1S)-2-hydroxy-1-{[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}ethyl]-2-[(2S)-2-{[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCCC[C@@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1COC(=N1)C1=CC=CC=C1O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C30H41N9O9/c31-10-4-3-7-19(25(42)37-22(14-40)27(44)35-20-8-5-11-39(47)30(20)46)34-26(43)21(12-17-13-32-16-33-17)36-28(45)23-15-48-29(38-23)18-6-1-2-9-24(18)41/h1-2,6,9,13,16,19-23,40-41,47H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,43)(H,35,44)(H,36,45)(H,37,42)/t19-,20+,21+,22+,23+/m1/s1

InChI Key

LRVQAPVXSPHVLF-QCBQRGATSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. NRRL F-4415	NPAtlas	23336063

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.76	ALOGPS
logP	-3.9	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	10.55	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	273.69 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	168.03 m³·mol⁻¹	ChemAxon
Polarizability	68.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014123

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59702146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136877275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Y, Unger M, Ntai I, McClure RA, Albright JC, Thomson RJ, Kelleher NL: Gobichelin A and B: Mixed-Ligand Siderophores Discovered Using Proteomics. Medchemcomm. 2013 Jan 1;4(1):233-238. doi: 10.1039/C2MD20232H. Epub 2012 Sep 24. [PubMed:23336063 ]

Showing NP-Card for Gobichelin A (NP0011445)

MOL for NP0011445 (Gobichelin A)

3D MOL for NP0011445 (Gobichelin A)

3D SDF for NP0011445 (Gobichelin A)

3D-SDF for NP0011445 (Gobichelin A)

PDB for NP0011445 (Gobichelin A)

3D PDB for NP0011445 (Gobichelin A)

SMILES for NP0011445 (Gobichelin A)

INCHI for NP0011445 (Gobichelin A)

Structure for NP0011445 (Gobichelin A)

3D Structure for NP0011445 (Gobichelin A)