Np mrd loader

Showing NP-Card for Muraminomicin G (NP0020366)

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Record Information
Version2.0
Created at2021-01-06 05:48:06 UTC
Updated at2021-07-15 17:33:28 UTC
NP-MRD IDNP0020366
Secondary Accession NumbersNone
Natural Product Identification
Common NameMuraminomicin G
Provided ByNPAtlasNPAtlas Logo
Description Muraminomicin G is found in Streptosporangium. Based on a literature review very few articles have been published on Muraminomicin G.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020366 (Muraminomicin G)


  Mrv1652307042107513D          

130133  0  0  0  0            999 V2000
    4.1792   -5.3765    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.3353    1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1339   -4.9669    0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3726   -3.9607   -0.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1843   -2.7955   -0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3928   -1.8411   -1.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1018   -1.3042   -2.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3570   -0.3363   -3.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1767    0.8354   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5287    1.6374   -1.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2128    2.2665   -2.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6552    2.9978   -1.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3806    3.7290   -1.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2003    2.9668   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    2.6907   -2.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    2.5165   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0020366 (Muraminomicin G)

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
    4.1792   -5.3765    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.3353    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -4.9669    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -3.9607   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -2.7955   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -1.8411   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.3042   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2003    2.9668   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0020366 (Muraminomicin G)


  Mrv1652307042107513D          

130133  0  0  0  0            999 V2000
    4.1792   -5.3765    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.3353    1.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1339   -4.9669    0.1453 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3726   -3.9607   -0.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1843   -2.7955   -0.5133 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3928   -1.8411   -1.6618 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1018   -1.3042   -2.2200 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3570   -0.3363   -3.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1767    0.8354   -2.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5287    1.6374   -1.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2128    2.2665   -2.2766 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6552    2.9978   -1.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3806    3.7290   -1.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2003    2.9668   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    2.6907   -2.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    2.5165   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    1.7938   -1.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0328    0.5058   -0.4170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0129   -0.4329   -0.8394 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9313   -0.9213   -2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.0403   -0.4085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3307   -1.1348   -0.4902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8536   -2.2945    0.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9469   -3.4138   -0.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7195   -4.2727   -0.6361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2955   -5.6276   -1.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2733   -5.7344   -2.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -5.4926   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0922   -6.6733    0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9491   -7.8761   -0.5806 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8556   -4.2982    0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218   -0.8591    0.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3581   -0.6674    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6758   -0.6049    2.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7296   -0.2891    3.5115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9218   -0.0262    4.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9592    0.2687    5.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7641    0.2752    6.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7652    0.5417    7.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880    0.0050    5.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3912    0.3462   -0.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2857    0.2479   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2766    3.3340   -1.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    2.7822   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1687    3.1325    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.5834    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    3.8397   -0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    3.6368    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    2.6283    1.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    4.5365    1.3042 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4805    5.6740    2.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4226    6.6484    2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    6.4535    1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1685    7.1123   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    7.7092   -0.8544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0945   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -6.1163    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -4.8417    3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -5.8646    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -3.5013    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -3.9791    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5573   -5.8292   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -5.3131    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -3.6153   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524   -4.4263   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -2.2329    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -3.1357   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588   -0.9596   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049   -2.3165   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -2.1598   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -0.8645   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.0978   -3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -0.9056   -4.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    1.4507   -3.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555    0.4929   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    2.4442   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.9843   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.4752   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    2.9475   -3.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933    2.1891   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    4.6028   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    4.2492   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    1.6679   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -0.0239   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9850    6.7508   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]1([H])C(=O)O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)C([H])([H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H67N5O16/c1-5-6-7-8-9-10-11-12-13-14-25(59-33(53)18-24(2)17-32(51)52)19-34(54)60-29-23-45(3)37(40(55)46(4)36(29)41(56)57)39(63-35-21-26(48)28(22-43)61-35)38-27(49)20-31(62-38)47-16-15-30(50)44-42(47)58/h15-16,24-29,31,35-39,48-49H,5-14,17-23,43H2,1-4H3,(H,51,52)(H,56,57)(H,44,50,58)/t24-,25+,26-,27-,28+,29-,31+,35-,36+,37+,38-,39+/m0/s1

> <INCHI_KEY>
FCSOGCDVKHVDDF-DHTOFOGASA-N

> <FORMULA>
C42H67N5O16

> <MOLECULAR_WEIGHT>
898.017

> <EXACT_MASS>
897.458281097

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.20409703719169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,6S)-2-[(R)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-2.58964178573199

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7314577371342597

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.788948129391088

> <JCHEM_PKA_STRONGEST_BASIC>
9.005361144076577

> <JCHEM_POLAR_SURFACE_AREA>
294.33

> <JCHEM_REFRACTIVITY>
217.71000000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6S)-2-[(R)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020366 (Muraminomicin G)

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
    4.1792   -5.3765    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -4.3353    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -4.9669    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726   -3.9607   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -2.7955   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928   -1.8411   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.3042   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570   -0.3363   -3.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    0.8354   -2.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    1.6374   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020366 (Muraminomicin G)

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       4.179  -5.377   2.376  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -4.335   1.307  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.134  -4.967   0.145  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.373  -3.961  -0.965  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.184  -2.796  -0.513  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.393  -1.841  -1.662  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.102  -1.304  -2.220  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.357  -0.336  -3.371  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.177   0.835  -2.932  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.529   1.637  -1.840  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.213   2.267  -2.277  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.655   2.998  -1.115  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.381   3.729  -1.315  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.200   2.967  -1.709  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.005   2.691  -2.928  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.249   2.517  -0.819  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.931   1.794  -1.142  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.033   0.506  -0.417  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.013  -0.433  -0.839  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.931  -0.921  -2.165  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.357  -0.040  -0.409  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.331  -1.135  -0.490  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.854  -2.295   0.208  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.947  -3.414  -0.615  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.720  -4.273  -0.636  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.296  -5.628  -1.071  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.273  -5.734  -2.479  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.738  -5.493  -0.666  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.092  -6.673   0.211  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.949  -7.876  -0.581  0.00  0.00           N+0
HETATM   31  O   UNK     0      -4.856  -4.298   0.031  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.622  -0.859   0.270  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.358  -0.667   1.644  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.676  -0.605   2.105  0.00  0.00           C+0
HETATM   35  N   UNK     0      -6.730  -0.289   3.511  0.00  0.00           N+0
HETATM   36  C   UNK     0      -7.922  -0.026   4.062  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.959   0.269   5.410  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.764   0.275   6.110  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.765   0.542   7.353  0.00  0.00           O+0
HETATM   40  N   UNK     0      -5.588   0.005   5.511  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.582  -0.281   4.193  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.462  -0.530   3.659  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.281   0.455   1.218  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.391   0.346  -0.061  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.286   0.248  -1.104  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.778   1.015  -1.417  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.543   0.684  -2.341  0.00  0.00           O+0
HETATM   48  N   UNK     0      -3.334   2.348  -1.353  0.00  0.00           N+0
HETATM   49  C   UNK     0      -4.277   3.334  -1.866  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.066   2.782  -0.840  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.095   3.168   0.571  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.169   3.132   1.222  0.00  0.00           O+0
HETATM   53  O   UNK     0      -0.957   3.583   1.244  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.638   3.840  -0.545  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.173   3.637   0.699  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.766   2.628   1.367  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.195   4.537   1.304  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.481   5.674   2.006  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.423   6.648   2.661  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.558   6.454   1.129  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.168   7.112  -0.018  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.451   7.709  -0.854  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.533   7.095  -0.204  0.00  0.00           O+0
HETATM   64  H   UNK     0       4.975  -6.116   2.411  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.079  -4.842   3.342  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.177  -5.865   2.206  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.012  -3.501   1.737  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.429  -3.979   0.964  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.557  -5.829  -0.213  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.115  -5.313   0.493  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.362  -3.615  -1.280  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.852  -4.426  -1.831  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.709  -2.233   0.323  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.165  -3.136  -0.106  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.959  -0.960  -1.242  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.005  -2.317  -2.463  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.557  -2.160  -2.689  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.468  -0.865  -1.452  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.374  -0.098  -3.784  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.967  -0.906  -4.122  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.375   1.451  -3.842  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.155   0.493  -2.587  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.264   2.444  -1.560  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.380   0.984  -0.969  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.544   1.475  -2.632  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.419   2.947  -3.141  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.493   2.189  -0.311  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.582   4.603  -1.998  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.160   4.249  -0.328  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.932   1.668  -2.241  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.035  -0.024  -0.469  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.264   0.743   0.660  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.427  -0.194  -2.829  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.255  -1.830  -2.210  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.908  -1.155  -2.640  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.273   0.344   0.608  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.598  -1.461  -1.495  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.336  -3.204  -1.614  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.960  -3.994  -1.361  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.328  -4.426   0.392  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.763  -6.460  -0.600  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.083  -6.264  -2.733  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.437  -5.444  -1.516  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.133  -6.603   0.587  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.359  -6.762   1.044  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.802  -8.132  -1.103  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.055  -7.976  -1.063  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.268  -1.737   0.192  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.183  -1.564   1.862  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.853  -0.032   3.516  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.905   0.493   5.930  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.672   0.011   6.040  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.333   0.314   0.983  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.126   1.449   1.690  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.834   1.302  -0.151  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.684  -0.641  -1.217  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.656   3.960  -1.030  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.719   4.016  -2.531  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.089   2.849  -2.427  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.778   3.700  -1.435  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.404   4.398   0.941  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.903   4.957   0.582  0.00  0.00           H+0
HETATM  123  H   UNK     0       6.797   4.010   2.075  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.845   5.253   2.833  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.464   6.297   2.730  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.468   7.605   2.068  0.00  0.00           H+0
HETATM  127  H   UNK     0       6.051   6.972   3.660  0.00  0.00           H+0
HETATM  128  H   UNK     0       3.687   5.813   0.857  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.109   7.250   1.795  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.985   6.751  -1.052  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67   68                                             
CONECT    3    2    4   69   70                                             
CONECT    4    3    5   71   72                                             
CONECT    5    4    6   73   74                                             
CONECT    6    5    7   75   76                                             
CONECT    7    6    8   77   78                                             
CONECT    8    7    9   79   80                                             
CONECT    9    8   10   81   82                                             
CONECT   10    9   11   83   84                                             
CONECT   11   10   12   85   86                                             
CONECT   12   11   13   54   87                                             
CONECT   13   12   14   88   89                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   50   90                                             
CONECT   18   17   19   91   92                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   93   94   95                                             
CONECT   21   19   22   46   96                                             
CONECT   22   21   23   32   97                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31   98                                             
CONECT   25   24   26   99  100                                             
CONECT   26   25   27   28  101                                             
CONECT   27   26  102                                                       
CONECT   28   26   29   31  103                                             
CONECT   29   28   30  104  105                                             
CONECT   30   29  106  107                                                  
CONECT   31   28   24                                                       
CONECT   32   22   33   44  108                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   43  109                                             
CONECT   35   34   36   41                                                  
CONECT   36   35   37  110                                                  
CONECT   37   36   38  111                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  112                                                  
CONECT   41   40   42   35                                                  
CONECT   42   41                                                            
CONECT   43   34   44  113  114                                             
CONECT   44   43   45   32  115                                             
CONECT   45   44  116                                                       
CONECT   46   21   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48  117  118  119                                             
CONECT   50   48   51   17  120                                             
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  121                                                       
CONECT   54   12   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  122  123                                             
CONECT   58   57   59   60  124                                             
CONECT   59   58  125  126  127                                             
CONECT   60   58   61  128  129                                             
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  130                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    5                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79    8                                                            
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82    9                                                            
CONECT   83   10                                                            
CONECT   84   10                                                            
CONECT   85   11                                                            
CONECT   86   11                                                            
CONECT   87   12                                                            
CONECT   88   13                                                            
CONECT   89   13                                                            
CONECT   90   17                                                            
CONECT   91   18                                                            
CONECT   92   18                                                            
CONECT   93   20                                                            
CONECT   94   20                                                            
CONECT   95   20                                                            
CONECT   96   21                                                            
CONECT   97   22                                                            
CONECT   98   24                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   28                                                            
CONECT  104   29                                                            
CONECT  105   29                                                            
CONECT  106   30                                                            
CONECT  107   30                                                            
CONECT  108   32                                                            
CONECT  109   34                                                            
CONECT  110   36                                                            
CONECT  111   37                                                            
CONECT  112   40                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   49                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   53                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   63                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  266    0
END
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3D PDB for NP0020366 (Muraminomicin G)

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SMILES for NP0020366 (Muraminomicin G)
[H]OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])C(=O)O[C@@]1([H])C([H])([H])N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]1([H])C(=O)O[H])[C@@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])C1([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)C([H])([H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0020366 (Muraminomicin G)
InChI=1S/C42H67N5O16/c1-5-6-7-8-9-10-11-12-13-14-25(59-33(53)18-24(2)17-32(51)52)19-34(54)60-29-23-45(3)37(40(55)46(4)36(29)41(56)57)39(63-35-21-26(48)28(22-43)61-35)38-27(49)20-31(62-38)47-16-15-30(50)44-42(47)58/h15-16,24-29,31,35-39,48-49H,5-14,17-23,43H2,1-4H3,(H,51,52)(H,56,57)(H,44,50,58)/t24-,25+,26-,27-,28+,29-,31+,35-,36+,37+,38-,39+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-({[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-({3-[(4-carboxy-3-methylbutanoyl)oxy]tetradecanoyl}oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylateGenerator
Chemical FormulaC42H67N5O16
Average Mass898.0170 Da
Monoisotopic Mass897.45828 Da
IUPAC Name(2R,5R,6S)-2-[(R)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
Traditional Name(2R,5R,6S)-2-[(R)-{[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-{[(3R)-3-{[(3S)-4-carboxy-3-methylbutanoyl]oxy}tetradecanoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@H]2C[C@H](O)[C@@H](CN)O2)[C@H]2O[C@H](C[C@@H]2O)N2C=CC(=O)NC2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(O)=O
InChI Identifier
InChI=1S/C42H67N5O16/c1-5-6-7-8-9-10-11-12-13-14-25(59-33(53)18-24(2)17-32(51)52)19-34(54)60-29-23-45(3)37(40(55)46(4)36(29)41(56)57)39(63-35-21-26(48)28(22-43)61-35)38-27(49)20-31(62-38)47-16-15-30(50)44-42(47)58/h15-16,24-29,31,35-39,48-49H,5-14,17-23,43H2,1-4H3,(H,51,52)(H,56,57)(H,44,50,58)/t24?,25?,26-,27-,28+,29?,31+,35-,36?,37?,38-,39?/m0/s1
InChI KeyFCSOGCDVKHVDDF-DHTOFOGASA-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
StreptosporangiumNPAtlas
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-0.53ALOGPS
logP-2.6ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area294.33 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity217.71 m³·mol⁻¹ChemAxon
Polarizability94.2 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024953  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720732  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References