NP-MRD: Showing NP-Card for Ornibactin C4 (NP0013992)

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Record Information

Version

2.0

Created at

2021-01-05 23:15:40 UTC

Updated at

2021-07-15 17:16:03 UTC

NP-MRD ID

NP0013992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ornibactin C4

Provided By

NPAtlas

Description

Ornibactin C4 is found in Pseudomonas. Based on a literature review very few articles have been published on 3-{[2-amino-5-(N,3-dihydroxybutanamido)-1-hydroxypentylidene]amino}-3-{[1-({1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

 95 94  0  0  0  0            999 V2000
   12.2234   -1.2071   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734   -1.4232   -1.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3145   -0.4060   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618   -1.6239   -0.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8488   -2.7901    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -3.4047    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -3.2597    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -4.3659    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -2.5174    0.4214 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2206   -1.5246    1.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0344   -0.6317    1.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7438   -1.3755    1.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7245   -2.1859    0.1436 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5440   -0.5471    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.1983    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.1162    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.6262   -0.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6563    1.3968   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.7892   -1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.8064    0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.5915    0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6183    2.9864   -1.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7652    3.8148   -1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.9371    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.3658    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.8569   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    1.1553    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4003   -0.0837   -0.5152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1581   -0.9358   -0.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2621   -2.2157   -1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3956   -2.9563   -0.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -3.8509    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145   -2.7838   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -3.4810   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    1.9648    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    3.1645   -0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759    1.5271    0.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    2.4183    0.4919 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1348    1.9246    0.8147 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6634    0.8544   -0.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9560   -0.4492   -0.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8757   -1.1313    1.1513 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.7923    2.0976    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    2.0111    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    3.2224   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    3.7030   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9103    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -2.0904   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -1.0606    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411   -0.3037   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5519   -2.3788   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2661   -0.0706   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -1.7705   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264   -0.7020   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -4.3268    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -3.3371    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309   -2.0864   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845   -0.9343    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738   -2.0893    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.0582    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.0083    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197   -2.1178    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.6345   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -2.5395   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.4849   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.7390    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.5060    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.5983    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    2.1713   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    3.6930   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    4.3016   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.2610   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    0.8502    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.6127   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    0.2138   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.1852    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3623   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.9722   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -2.7642   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -4.2583    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279   -2.0740   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849    0.5783    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6073    3.3624    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072    2.8380   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8722    2.7909    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1988    1.6545    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7252    1.2893   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7735    0.6829    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938   -0.4383   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6065   -1.1559   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9118   -1.5404    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0166   -0.4802    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.7925   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.8190    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    4.9029    0.7835 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END

     RDKit          3D

 95 94  0  0  0  0  0  0  0  0999 V2000
   12.2234   -1.2071   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734   -1.4232   -1.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3145   -0.4060   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618   -1.6239   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -2.7901    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -3.4047    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -3.2597    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -4.3659    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -2.5174    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.5246    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344   -0.6317    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.3755    1.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7245   -2.1859    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.5471    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.1983    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.1162    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.6262   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6563    1.3968   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.7892   -1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5451    2.5915    0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6183    2.9864   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6634    0.8544   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9560   -0.4492   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8757   -1.1313    1.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    2.0976    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    2.0111    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    3.2224   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    3.7030   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9103    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -2.0904   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -1.0606    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411   -0.3037   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5519   -2.3788   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2661   -0.0706   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042106593D          

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M  END
> <DATABASE_ID>
NP0013992

> <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@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H48N8O13/c1-15(37)12-19(38)34(47)11-4-6-16(28)22(40)32-20(21(39)26(44)45)25(43)31-18(13-35)24(42)30-17(7-5-10-33(46)14-36)23(41)29-9-3-2-8-27/h14-18,20-21,35,37,39,46-47H,2-13,27-28H2,1H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,44,45)/t15-,16-,17+,18-,20-,21-/m0/s1

> <INCHI_KEY>
CODGHFHXEFKOMN-UHFFFAOYSA-N

> <FORMULA>
C26H48N8O13

> <MOLECULAR_WEIGHT>
680.713

> <EXACT_MASS>
680.334083638

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.50650994342287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-3-[(2S)-2-amino-5-[(3S)-N,3-dihydroxybutanamido]pentanamido]-3-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-9.889674291572618

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.254487538733207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.173799693748113

> <JCHEM_PKA_STRONGEST_BASIC>
9.926587060596459

> <JCHEM_POLAR_SURFACE_AREA>
347.50999999999993

> <JCHEM_REFRACTIVITY>
159.65460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-[(2S)-2-amino-5-[(3S)-N,3-dihydroxybutanamido]pentanamido]-3-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 94  0  0  0  0  0  0  0  0999 V2000
   12.2234   -1.2071   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734   -1.4232   -1.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3145   -0.4060   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618   -1.6239   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -2.7901    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -3.4047    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -3.2597    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -4.3659    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -2.5174    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.5246    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344   -0.6317    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.3755    1.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7245   -2.1859    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.5471    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.1983    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.1162    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.6262   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6563    1.3968   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.7892   -1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.8064    0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.5915    0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6183    2.9864   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    3.8148   -1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.9371    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.3658    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    1.8569   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    1.1553    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4003   -0.0837   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.9358   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -2.2157   -1.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -2.9563   -0.7424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -3.8509    0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145   -2.7838   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6649   -3.4810   -0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3835    1.9648    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    3.1645   -0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6759    1.5271    0.6291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    2.4183    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348    1.9246    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6634    0.8544   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9560   -0.4492   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8757   -1.1313    1.1513 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    2.0976    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    2.0111    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    3.2224   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    3.7030   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9103    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -2.0904   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -1.0606    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411   -0.3037   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5519   -2.3788   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2661   -0.0706   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -1.7705   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264   -0.7020   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -4.3268    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6451   -3.3371    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4309   -2.0864   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1845   -0.9343    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738   -2.0893    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.0582    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.0083    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197   -2.1178    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.6345   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -2.5395   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.4849   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.7390    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266    1.5060    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.5983    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    2.1713   -2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7812    3.6930   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900    4.3016   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    2.2610   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659    0.8502    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145   -0.6127   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    0.2138   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602   -1.1852    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3171   -0.3623   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -1.9722   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -2.7642   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -4.2583    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9279   -2.0740   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849    0.5783    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6073    3.3624    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8072    2.8380   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8722    2.7909    0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1988    1.6545    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7252    1.2893   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7735    0.6829    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938   -0.4383   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6065   -1.1559   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9118   -1.5404    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0166   -0.4802    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.7925   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.8190    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    4.9029    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 17 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  6
  3 52  1  0
  4 53  1  0
  4 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  1
 13 63  1  0
 13 64  1  0
 16 65  1  0
 17 66  1  1
 20 67  1  0
 21 68  1  1
 22 69  1  0
 22 70  1  0
 23 71  1  0
 26 72  1  0
 27 73  1  1
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 33 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  6
 44 94  1  0
 47 95  1  0
M  END

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      12.223  -1.207  -0.225  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.273  -1.423  -1.371  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.315  -0.406  -2.323  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.862  -1.624  -0.820  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.849  -2.790   0.051  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.939  -3.405   0.281  0.00  0.00           O+0
HETATM    7  N   UNK     0       8.666  -3.260   0.640  0.00  0.00           N+0
HETATM    8  O   UNK     0       8.688  -4.366   1.410  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.420  -2.517   0.421  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.221  -1.525   1.505  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.034  -0.632   1.428  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.744  -1.375   1.366  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.724  -2.186   0.144  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.544  -0.547   1.347  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.061  -0.198   2.448  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.893  -0.116   0.155  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.790   0.626  -0.066  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.656   1.397  -0.350  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.519   1.789  -1.589  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.383   1.806   0.488  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.545   2.591   0.163  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.618   2.986  -1.305  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.765   3.815  -1.437  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.787   1.937   0.570  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.775   1.366   1.720  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.974   1.857  -0.145  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.170   1.155   0.360  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.400  -0.084  -0.515  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.158  -0.936  -0.381  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.262  -2.216  -1.216  0.00  0.00           C+0
HETATM   31  N   UNK     0      -5.396  -2.956  -0.742  0.00  0.00           N+0
HETATM   32  O   UNK     0      -5.208  -3.851   0.248  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.715  -2.784  -1.271  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.665  -3.481  -0.816  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.383   1.965   0.275  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.254   3.164  -0.160  0.00  0.00           O+0
HETATM   37  N   UNK     0      -7.676   1.527   0.629  0.00  0.00           N+0
HETATM   38  C   UNK     0      -8.781   2.418   0.492  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.135   1.925   0.815  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.663   0.854  -0.053  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.956  -0.449  -0.120  0.00  0.00           C+0
HETATM   42  N   UNK     0      -9.876  -1.131   1.151  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.792   2.098   0.034  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.275   2.011   1.309  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.010   3.222  -0.288  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.866   3.703  -1.470  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.317   3.910   0.712  0.00  0.00           O+0
HETATM   48  H   UNK     0      12.853  -2.090  -0.046  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.642  -1.061   0.725  0.00  0.00           H+0
HETATM   50  H   UNK     0      12.841  -0.304  -0.357  0.00  0.00           H+0
HETATM   51  H   UNK     0      11.552  -2.379  -1.884  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.266  -0.071  -2.332  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.154  -1.771  -1.669  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.626  -0.702  -0.274  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.059  -4.327   2.179  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.645  -3.337   0.406  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.431  -2.086  -0.596  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.184  -0.934   1.579  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.174  -2.089   2.478  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.099   0.058   0.544  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.988   0.008   2.356  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.720  -2.118   2.220  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.068  -1.635  -0.664  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.777  -2.539  -0.011  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.423  -0.485  -0.735  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.612   0.739   1.265  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.327   1.506   1.509  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.364   3.598   0.655  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.731   2.171  -2.007  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.781   3.693  -1.513  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.890   4.302  -0.566  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.150   2.261  -1.108  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.966   0.850   1.386  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.314  -0.613  -0.203  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.524   0.214  -1.573  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.960  -1.185   0.679  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.317  -0.362  -0.838  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.386  -1.972  -2.278  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.304  -2.764  -1.069  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.056  -4.258   0.523  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.928  -2.074  -2.050  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.785   0.578   1.002  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.607   3.362   1.113  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.807   2.838  -0.567  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.872   2.791   0.736  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.199   1.655   1.916  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.725   1.289  -1.102  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.774   0.683   0.171  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.994  -0.438  -0.653  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.607  -1.156  -0.762  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.912  -1.540   1.213  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.017  -0.480   1.950  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.502   1.793  -0.733  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.068   2.819   1.881  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.473   4.903   0.784  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4   51                                             
CONECT    3    2   52                                                       
CONECT    4    2    5   53   54                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   55                                                       
CONECT    9    7   10   56   57                                             
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   60   61                                             
CONECT   12   11   13   14   62                                             
CONECT   13   12   63   64                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   65                                                  
CONECT   17   16   18   43   66                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   67                                                  
CONECT   21   20   22   24   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   71                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   72                                                  
CONECT   27   26   28   35   73                                             
CONECT   28   27   29   74   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   80                                                       
CONECT   33   31   34   81                                                  
CONECT   34   33                                                            
CONECT   35   27   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   82                                                  
CONECT   38   37   39   83   84                                             
CONECT   39   38   40   85   86                                             
CONECT   40   39   41   87   88                                             
CONECT   41   40   42   89   90                                             
CONECT   42   41   91   92                                                  
CONECT   43   17   44   45   93                                             
CONECT   44   43   94                                                       
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   95                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   47                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  188    0
END

RDKit          3D

95 94  0  0  0  0  0  0  0  0999 V2000
   12.2234   -1.2071   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2734   -1.4232   -1.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3145   -0.4060   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618   -1.6239   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -2.7901    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387   -3.4047    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6656   -3.2597    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6883   -4.3659    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   -2.5174    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206   -1.5246    1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344   -0.6317    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -1.3755    1.3657 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7245   -2.1859    0.1436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.5471    1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.1983    2.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.1162    0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.6262   -0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6563    1.3968   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5194    1.7892   -1.5889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    1.8064    0.4883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.5915    0.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6183    2.9864   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    3.8148   -1.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.9371    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9740    1.8569   -0.1447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1705    1.1553    0.3603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4003   -0.0837   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1581   -0.9358   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6634    0.8544   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7923    2.0976    0.0335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751    2.0111    1.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099    3.2224   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    3.7030   -1.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9103    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8528   -2.0904   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -1.0606    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8411   -0.3037   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5519   -2.3788   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2661   -0.0706   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1543   -1.7705   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1738   -2.0893    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994    0.0582    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.0083    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197   -2.1178    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7774   -2.5395   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.4849   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.7390    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7812    3.6930   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1503    2.2610   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0677    2.8190    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    4.9029    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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  9 10  1  0
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 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  6
 44 94  1  0
 47 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[2-amino-5-(N,3-dihydroxybutanamido)-1-hydroxypentylidene]amino}-3-{[1-({1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoate	Generator

Chemical Formula

C₂₆H₄₈N₈O₁₃

Average Mass

680.7130 Da

Monoisotopic Mass

680.33408 Da

IUPAC Name

(2S,3S)-3-[(2S)-2-amino-5-[(3S)-N,3-dihydroxybutanamido]pentanamido]-3-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-hydroxypropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)CC(=O)N(O)CCCC(N)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C=O)C(=O)NCCCCN

InChI Identifier

InChI=1S/C26H48N8O13/c1-15(37)12-19(38)34(47)11-4-6-16(28)22(40)32-20(21(39)26(44)45)25(43)31-18(13-35)24(42)30-17(7-5-10-33(46)14-36)23(41)29-9-3-2-8-27/h14-18,20-21,35,37,39,46-47H,2-13,27-28H2,1H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,44,45)

InChI Key

CODGHFHXEFKOMN-UHFFFAOYSA-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
Pseudomonas	NPAtlas	25855820

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	-2.9	ALOGPS
logP	-9.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	347.51 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	159.65 m³·mol⁻¹	ChemAxon
Polarizability	68.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008538

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133053363

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ornibactin C4 (NP0013992)

MOL for NP0013992 (Ornibactin C4)

3D MOL for NP0013992 (Ornibactin C4)

3D SDF for NP0013992 (Ornibactin C4)

3D-SDF for NP0013992 (Ornibactin C4)

PDB for NP0013992 (Ornibactin C4)

3D PDB for NP0013992 (Ornibactin C4)

SMILES for NP0013992 (Ornibactin C4)

INCHI for NP0013992 (Ornibactin C4)

Structure for NP0013992 (Ornibactin C4)

3D Structure for NP0013992 (Ornibactin C4)