Np mrd loader

Showing NP-Card for Rotihibin A (NP0022277)

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Record Information
Version2.0
Created at2021-01-06 07:29:23 UTC
Updated at2021-07-15 17:38:36 UTC
NP-MRD IDNP0022277
Secondary Accession NumbersNone
Natural Product Identification
Common NameRotihibin A
Provided ByNPAtlasNPAtlas Logo
Description Rotihibin A is found in Streptomyces, Streptomyces graminofaciens 3C02 and Streptomyces halstedii. Rotihibin A was first documented in 1995 (PMID: 7592044). Based on a literature review very few articles have been published on (2R,3S)-2-{[(2R)-4-{[(2R,3S)-2-amino-1,3-dihydroxybutylidene]amino}-2-{[(2R)-1,3-dihydroxy-2-{[(2R)-1-hydroxy-5-[(C-hydroxycarbonimidoyl)amino]-2-[(1-hydroxydec-2-en-1-ylidene)amino]pentylidene]amino}propylidene]amino}-1-hydroxybutylidene]amino}-3-hydroxy-N-[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propan-2-yl]butanediimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022277 (Rotihibin A)


  Mrv1652307042108063D          

122121  0  0  0  0            999 V2000
   14.3147   -2.6689   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936   -1.8264   -0.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3356   -1.5535    0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8459   -2.8255    1.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9558   -3.6109    0.5576 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7619   -2.7939    0.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9427   -2.3879    1.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7721   -1.6083    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -1.3522   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.5899   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -0.3780   -2.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -0.0647    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.7074   -0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3704    2.0332    0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6495    2.7640   -0.0200 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8620    3.1464   -1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7851    4.0074   -1.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    5.2426   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.0874   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    5.7036   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0099   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -0.6279    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    0.0487   -1.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -0.6116   -0.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7466   -1.9594   -1.5120 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9620    2.8260    0.7189 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.6495    3.2111    2.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3826    1.9679    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    4.2800    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.1507   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3453    0.4023   -1.5749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -0.6395   -1.6301 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.6643   -2.1584    1.0942 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1122   -1.7969    1.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7755   -2.0417    2.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4214   -3.6067    1.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9001   -4.1404    2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9985    0.9269   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0022277 (Rotihibin A)

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   14.3147   -2.6689   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936   -1.8264   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3356   -1.5535    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8459   -2.8255    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -3.6109    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.7939    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -2.3879    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721   -1.6083    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -1.3522   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.5899   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -0.3780   -2.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -0.0647    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.7074   -0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6495    2.7640   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022277 (Rotihibin A)


  Mrv1652307042108063D          

122121  0  0  0  0            999 V2000
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   -7.3388   -0.3600   -2.7038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5663   -0.3085   -3.9082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985    0.9269   -2.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9550    1.1517   -1.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7017    1.8929   -3.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492   -3.3070   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2155   -2.0338   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2911   -3.3630    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4301   -0.8410   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4026   -2.2320   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914   -0.8852    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312   -1.0785    1.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7045   -3.4369    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2915   -2.5368    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4452   -3.9399   -0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634   -4.4744    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627   -1.8900   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997   -3.4296   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994   -3.2793    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5111   -1.7005    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989   -1.2535    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.7297   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -0.2097    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.8731   -1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    2.6842   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.8223    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7385    3.6780    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5209    2.1208    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    2.3019   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    3.7175   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    3.6973   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    6.7426   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    5.9919   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444    0.5608   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -0.8304    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -2.5763   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879   -1.7515   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7576    2.0685    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2007   -0.7008    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-21(11-10-14-41-35(39)59)30(54)45-23(18-48)32(56)44-22(13-15-40-33(57)26(37)19(2)49)31(55)46-27(28(52)29(38)53)34(58)42-20(17-47)16-24(36)50/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,50)(H2,38,53)(H,40,57)(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H3,39,41,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1

> <INCHI_KEY>
ZLBAXRLUOZVNFP-ZLYGYSDWSA-N

> <FORMULA>
C35H63N11O13

> <MOLECULAR_WEIGHT>
845.953

> <EXACT_MASS>
845.460681133

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.00678072717224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-{4-[(3S)-2-amino-3-hydroxybutanamido]-2-[(2R)-2-[(2R)-5-(carbamoylamino)-2-[(2E)-dec-2-enamido]pentanamido]-3-hydroxypropanamido]butanamido}-N-[(2R)-1-carbamoyl-3-hydroxypropan-2-yl]-3-hydroxybutanediamide

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-7.427306969666665

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.80247959609156

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33158783092594

> <JCHEM_PKA_STRONGEST_BASIC>
7.921763783836182

> <JCHEM_POLAR_SURFACE_AREA>
422.8399999999999

> <JCHEM_REFRACTIVITY>
207.9458000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-{4-[(3S)-2-amino-3-hydroxybutanamido]-2-[(2R)-2-[(2R)-5-(carbamoylamino)-2-[(2E)-dec-2-enamido]pentanamido]-3-hydroxypropanamido]butanamido}-N-[(2R)-1-carbamoyl-3-hydroxypropan-2-yl]-3-hydroxysuccinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022277 (Rotihibin A)

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   14.3147   -2.6689   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936   -1.8264   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3356   -1.5535    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8459   -2.8255    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -3.6109    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.7939    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -2.3879    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721   -1.6083    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5514   -1.3522   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162   -0.5899   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -0.3780   -2.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498   -0.0647    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    0.7074   -0.4874 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3704    2.0332    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    2.7640   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    3.1464   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    4.0074   -1.8844 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    5.2426   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.0874   -1.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    5.7036   -0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0099   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -0.6279    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253    0.0487   -1.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750   -0.6116   -0.7576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7466   -1.9594   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -2.6640   -1.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.1455   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    0.7365   -2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    0.2533   -0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    0.9867   -1.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9404    2.3787   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    2.8260    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    2.6503    1.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    3.1874    1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7063    3.8575    0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195    2.9697    2.7498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8515    1.8836    3.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6495    3.2111    2.4913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3826    1.9679    2.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    4.2800    1.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.1507   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -1.0957   -0.7747 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022277 (Rotihibin A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      14.315  -2.669  -0.306  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.094  -1.826  -0.467  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.336  -1.554   0.795  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.846  -2.825   1.458  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.956  -3.611   0.558  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.762  -2.794   0.157  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.943  -2.388   1.343  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.772  -1.608   0.910  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.551  -1.352  -0.346  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.416  -0.590  -0.811  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.274  -0.378  -2.064  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.450  -0.065   0.053  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.318   0.707  -0.487  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.370   2.033   0.236  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.649   2.764  -0.020  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.862   3.146  -1.460  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.785   4.007  -1.884  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.568   5.243  -1.250  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.486   6.087  -1.692  0.00  0.00           N+0
HETATM   20  O   UNK     0       5.241   5.704  -0.307  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.036   0.010  -0.175  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.890  -0.628   0.882  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.925   0.049  -1.084  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.675  -0.612  -0.758  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.747  -1.959  -1.512  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.448  -2.664  -1.256  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.497   0.146  -1.236  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.358   0.737  -2.356  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.722   0.253  -0.557  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.880   0.987  -1.066  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.940   2.379  -0.662  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.962   2.826   0.719  0.00  0.00           C+0
HETATM   33  N   UNK     0      -3.953   2.650   1.672  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.283   3.187   1.612  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.706   3.857   0.644  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.220   2.970   2.750  0.00  0.00           C+0
HETATM   37  N   UNK     0      -5.851   1.884   3.591  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.649   3.211   2.491  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.383   1.968   2.108  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.829   4.280   1.610  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.025   0.151  -1.148  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.849  -1.096  -0.775  0.00  0.00           O+0
HETATM   43  N   UNK     0      -5.345   0.402  -1.575  0.00  0.00           N+0
HETATM   44  C   UNK     0      -6.354  -0.640  -1.630  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.996  -0.918  -0.332  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.593  -0.296   0.707  0.00  0.00           O+0
HETATM   47  N   UNK     0      -8.024  -1.848  -0.205  0.00  0.00           N+0
HETATM   48  C   UNK     0      -8.664  -2.158   1.094  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.112  -1.797   1.012  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.775  -2.042   2.187  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.421  -3.607   1.395  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.900  -4.140   2.646  0.00  0.00           C+0
HETATM   53  N   UNK     0      -8.852  -5.571   2.822  0.00  0.00           N+0
HETATM   54  O   UNK     0      -9.348  -3.468   3.578  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.339  -0.360  -2.704  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.566  -0.309  -3.908  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.999   0.927  -2.524  0.00  0.00           C+0
HETATM   58  N   UNK     0      -8.955   1.152  -1.524  0.00  0.00           N+0
HETATM   59  O   UNK     0      -7.702   1.893  -3.305  0.00  0.00           O+0
HETATM   60  H   UNK     0      14.449  -3.307  -1.228  0.00  0.00           H+0
HETATM   61  H   UNK     0      15.216  -2.034  -0.188  0.00  0.00           H+0
HETATM   62  H   UNK     0      14.291  -3.363   0.562  0.00  0.00           H+0
HETATM   63  H   UNK     0      13.430  -0.841  -0.871  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.403  -2.232  -1.243  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.491  -0.885   0.600  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.031  -1.079   1.532  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.704  -3.437   1.824  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.291  -2.537   2.369  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.445  -3.940  -0.386  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.563  -4.474   1.148  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.063  -1.890  -0.422  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.100  -3.430  -0.488  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.599  -3.279   1.917  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.511  -1.700   2.041  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.099  -1.254   1.666  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.255  -1.730  -1.121  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.516  -0.210   1.075  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.454   0.873  -1.560  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.509   2.684  -0.036  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.343   1.822   1.344  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.739   3.678   0.599  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.521   2.121   0.279  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.996   2.302  -2.149  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.829   3.717  -1.494  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.180   3.697  -2.666  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.691   6.743  -2.457  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.588   5.992  -1.220  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.044   0.561  -1.970  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.678  -0.830   0.326  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.563  -2.576  -1.155  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.888  -1.752  -2.586  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.498  -3.396  -1.940  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.825  -0.212   0.365  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.541   1.069  -2.220  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.885   2.820  -1.157  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.144   2.985  -1.253  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.717   3.974   0.755  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.955   2.459   1.172  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.758   2.068   2.544  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.923   3.903   3.437  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.637   1.026   3.013  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.068   2.109   4.251  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.142   3.593   3.454  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.194   1.782   1.052  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.097   1.150   2.808  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.473   2.179   2.310  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.249   3.864   0.800  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.615   1.359  -1.860  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.794  -1.629  -1.838  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.385  -2.364  -1.024  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.165  -1.538   1.847  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.201  -0.701   0.822  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.646  -2.380   0.215  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.765  -2.034   2.021  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.294  -3.743   1.269  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.811  -4.236   0.530  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.573  -6.212   2.446  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.058  -6.006   3.357  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.044  -1.201  -2.894  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.186  -0.415  -4.669  0.00  0.00           H+0
HETATM  121  H   UNK     0      -9.073   2.111  -1.139  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.532   0.365  -1.187  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   63   64                                             
CONECT    3    2    4   65   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6   69   70                                             
CONECT    6    5    7   71   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   75                                                  
CONECT    9    8   10   76                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   77                                                  
CONECT   13   12   14   21   78                                             
CONECT   14   13   15   79   80                                             
CONECT   15   14   16   81   82                                             
CONECT   16   15   17   83   84                                             
CONECT   17   16   18   85                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   86   87                                                  
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   88                                                  
CONECT   24   23   25   27   89                                             
CONECT   25   24   26   90   91                                             
CONECT   26   25   92                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   93                                                  
CONECT   30   29   31   41   94                                             
CONECT   31   30   32   95   96                                             
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   99                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38  100                                             
CONECT   37   36  101  102                                                  
CONECT   38   36   39   40  103                                             
CONECT   39   38  104  105  106                                             
CONECT   40   38  107                                                       
CONECT   41   30   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44  108                                                  
CONECT   44   43   45   55  109                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  110                                                  
CONECT   48   47   49   51  111                                             
CONECT   49   48   50  112  113                                             
CONECT   50   49  114                                                       
CONECT   51   48   52  115  116                                             
CONECT   52   51   53   54                                                  
CONECT   53   52  117  118                                                  
CONECT   54   52                                                            
CONECT   55   44   56   57  119                                             
CONECT   56   55  120                                                       
CONECT   57   55   58   59                                                  
CONECT   58   57  121  122                                                  
CONECT   59   57                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   58                                                            
CONECT  122   58                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  242    0
END
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3D PDB for NP0022277 (Rotihibin A)

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SMILES for NP0022277 (Rotihibin A)
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C(=O)N([H])[H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H]
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INCHI for NP0022277 (Rotihibin A)
InChI=1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-21(11-10-14-41-35(39)59)30(54)45-23(18-48)32(56)44-22(13-15-40-33(57)26(37)19(2)49)31(55)46-27(28(52)29(38)53)34(58)42-20(17-47)16-24(36)50/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,50)(H2,38,53)(H,40,57)(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H3,39,41,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,3S)-2-{[(2R)-4-{[(2R,3S)-2-amino-1,3-dihydroxybutylidene]amino}-2-{[(2R)-1,3-dihydroxy-2-{[(2R)-1-hydroxy-5-[(C-hydroxycarbonimidoyl)amino]-2-[(1-hydroxydec-2-en-1-ylidene)amino]pentylidene]amino}propylidene]amino}-1-hydroxybutylidene]amino}-3-hydroxy-N-[(2R)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propan-2-yl]butanediimidateGenerator
Chemical FormulaC35H63N11O13
Average Mass845.9530 Da
Monoisotopic Mass845.46068 Da
IUPAC Name(2R,3S)-2-{4-[(3S)-2-amino-3-hydroxybutanamido]-2-[(2R)-2-[(2R)-5-(carbamoylamino)-2-[(2E)-dec-2-enamido]pentanamido]-3-hydroxypropanamido]butanamido}-N-[(2R)-1-carbamoyl-3-hydroxypropan-2-yl]-3-hydroxybutanediamide
Traditional Name(2R,3S)-2-{4-[(3S)-2-amino-3-hydroxybutanamido]-2-[(2R)-2-[(2R)-5-(carbamoylamino)-2-[(2E)-dec-2-enamido]pentanamido]-3-hydroxypropanamido]butanamido}-N-[(2R)-1-carbamoyl-3-hydroxypropan-2-yl]-3-hydroxysuccinamide
CAS Registry NumberNot Available
SMILES
CCCCCCC\C=C\C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCNC(=O)[C@H](N)[C@H](C)O)C(=O)N[C@H]([C@H](O)C(N)=O)C(=O)N[C@@H](CO)CC(N)=O
InChI Identifier
InChI=1S/C35H63N11O13/c1-3-4-5-6-7-8-9-12-25(51)43-21(11-10-14-41-35(39)59)30(54)45-23(18-48)32(56)44-22(13-15-40-33(57)26(37)19(2)49)31(55)46-27(28(52)29(38)53)34(58)42-20(17-47)16-24(36)50/h9,12,19-23,26-28,47-49,52H,3-8,10-11,13-18,37H2,1-2H3,(H2,36,50)(H2,38,53)(H,40,57)(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H3,39,41,59)/b12-9+/t19-,20+,21+,22+,23+,26+,27+,28-/m0/s1
InChI KeyZLBAXRLUOZVNFP-ZLYGYSDWSA-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
StreptomycesNPAtlas
Streptomyces graminofaciens 3C02Bacteria
Streptomyces halstediiLOTUS 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-1.7ALOGPS
logP-7.4ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)11.33ChemAxon
pKa (Strongest Basic)7.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area422.84 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity207.95 m³·mol⁻¹ChemAxon
Polarizability88.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA021263  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443198  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589229  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fukuchi N, Furihata K, Nakayama J, Goudo T, Takayama S, Isogai A, Suzuki A: Rotihibins, novel plant growth regulators from Streptomyces graminofaciens. J Antibiot (Tokyo). 1995 Sep;48(9):1004-10. doi: 10.7164/antibiotics.48.1004. [PubMed:7592044  ]