Np mrd loader

Showing NP-Card for Muraymycin C1 (NP0004317)

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Record Information
Version2.0
Created at2020-12-09 01:48:57 UTC
Updated at2021-07-15 16:48:51 UTC
NP-MRD IDNP0004317
Secondary Accession NumbersNone
Natural Product Identification
Common NameMuraymycin C1
Provided ByNPAtlasNPAtlas Logo
Description Muraymycin C1 is found in Streptomyces sp. Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004317 (Muraymycin C1)


  Mrv1652307012117523D          

129132  0  0  0  0            999 V2000
   -9.2959   -2.2723    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -2.7917    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -2.1662   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1575   -1.6718   -0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8454   -0.4072   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5011    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.0184   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2246   -0.0118   -0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.8605    0.8840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7525   -1.7947    0.5180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5418   -0.9373    0.2981 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5790   -1.8041   -0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.2696   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    0.0054   -0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -1.9758   -0.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8588    0.2124   -0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2251   -0.2044    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2207    1.1752    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9850    0.1776    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7750    2.4258   -0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1569    2.6321   -0.6369 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9002    3.2432    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    3.4801    1.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2229    3.5528    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004317 (Muraymycin C1)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   -9.2959   -2.2723    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -2.7917    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -2.1662   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1575   -1.6718   -0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004317 (Muraymycin C1)


  Mrv1652307012117523D          

129132  0  0  0  0            999 V2000
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   -4.2022    1.0184   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1729   -2.4104    3.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -3.7641    2.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2862   -1.3273    2.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -3.4057   -0.9547 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7655   -3.5429   -1.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -4.0945   -1.6493 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6135   -5.5642   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -3.5239   -2.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    2.0058    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    1.8735    1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    3.1435    1.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    1.4491    0.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7958    2.4878    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9799    3.0852    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2262    4.3942    1.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3116    5.1923    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6528    6.4568    2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9372    6.9354    2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2876    8.0683    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8463    6.1002    1.4525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4935    4.8939    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4046    4.1839    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0016    3.0575   -0.9300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2555    2.5109   -1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274    2.0143   -1.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4478    1.0495   -2.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166   -2.5637   -0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760   -3.7221   -1.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0980   -4.5678   -2.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8432   -5.0134   -1.6491 N   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2079   -3.2593   -1.7804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1587   -4.2526   -1.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0376   -2.3900   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6463   -2.7803    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2335   -1.1778    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -1.3974   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989   -1.6700    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6189   -0.0968    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1967    1.5447   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -0.3059   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -1.4898    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.3788    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -2.3282   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -2.5071    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.2163   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -0.3992    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -2.8229   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.4798   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576   -2.3199    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   -1.0714    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641    1.8961    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320    3.2564   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    1.6500   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8744    3.2322    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192    3.1978   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    4.9020   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0448    5.6991   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    5.0666   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2592    3.0419   -2.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    4.6500   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5254    4.4762   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002    0.6664    2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723    1.0638    3.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    0.9045    2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -0.6518    3.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843   -0.6633    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -4.1133    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -4.4481    3.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4631    3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -3.9340    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047   -4.4658   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -4.0801   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -5.7418   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -5.8476   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5212   -6.1969   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -2.9096   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -2.9759   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -4.3794   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    4.0828    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004317

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H63N11O17/c1-14(2)19(33(57)58)47-37(61)48-20(16-7-11-43-36(40)44-16)31(56)46-21(23(51)15(3)4)30(55)42-10-6-9-41-22(34(59)60)27(66-35-29(63-5)24(52)17(13-39)64-35)28-25(53)26(54)32(65-28)49-12-8-18(50)45-38(49)62/h8,12,14-17,19-29,32,35,41,51-54H,6-7,9-11,13,39H2,1-5H3,(H,42,55)(H,46,56)(H,57,58)(H,59,60)(H3,40,43,44)(H,45,50,62)(H2,47,48,61)/t16-,17+,19-,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1

> <INCHI_KEY>
GOFOFDWFFIGTML-IZAYEQDHSA-N

> <FORMULA>
C38H63N11O17

> <MOLECULAR_WEIGHT>
945.982

> <EXACT_MASS>
945.440339613

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
96.17463438070169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid

> <ALOGPS_LOGP>
-1.98

> <JCHEM_LOGP>
-10.307764362098812

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.3151970306331306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.374590827756308

> <JCHEM_PKA_STRONGEST_BASIC>
10.634736896838001

> <JCHEM_POLAR_SURFACE_AREA>
429.64

> <JCHEM_REFRACTIVITY>
219.57320000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004317 (Muraymycin C1)

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   -9.2959   -2.2723    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0626   -2.7917    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5205   -2.1662   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1575   -1.6718   -0.4057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8454   -0.4072   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573    0.5011    0.1969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2022    1.0184   -0.0752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2246   -0.0118   -0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -0.8605    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004317 (Muraymycin C1)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.296  -2.272   0.722  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.063  -2.792   0.382  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.521  -2.166  -0.760  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.157  -1.672  -0.406  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.845  -0.407  -0.895  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.557   0.501   0.197  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.202   1.018  -0.075  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.225  -0.012  -0.193  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.940  -0.861   0.884  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.753  -1.795   0.518  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.542  -0.937   0.298  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.579  -1.804  -0.101  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.866  -1.270  -0.288  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.952   0.005  -0.040  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.081  -1.976  -0.714  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.210  -1.639   0.144  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.082  -0.575   0.018  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.859   0.212  -0.984  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.225  -0.204   0.853  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.859   1.019   0.432  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.221   1.175   0.086  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.985   0.178   0.107  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.775   2.426  -0.287  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.157   2.632  -0.637  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.900   3.243   0.522  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.245   3.480   1.580  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.223   3.553   0.500  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.237   3.569  -1.796  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.590   4.887  -1.359  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.653   3.912  -2.224  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.809  -0.109   2.310  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.972   0.302   3.175  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.620  -0.757   3.978  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.306  -2.118   3.653  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.173  -2.410   3.112  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.831  -3.764   2.779  0.00  0.00           N+0
HETATM   37  N   UNK     0       5.286  -1.327   2.859  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.861  -3.406  -0.955  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.766  -3.543  -1.835  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.026  -4.095  -1.649  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.614  -5.564  -1.803  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.298  -3.524  -2.999  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.660   2.006   0.879  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.541   1.874   1.472  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.353   3.143   1.178  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.693   1.449   0.125  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.796   2.488   0.991  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.980   3.085   0.598  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.226   4.394   1.111  0.00  0.00           N+0
HETATM   50  C   UNK     0      -7.312   5.192   1.683  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.653   6.457   2.147  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.937   6.935   2.038  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.288   8.068   2.444  0.00  0.00           O+0
HETATM   54  N   UNK     0      -9.846   6.100   1.452  0.00  0.00           N+0
HETATM   55  C   UNK     0      -9.493   4.894   1.017  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.405   4.184   0.487  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.002   3.058  -0.930  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.255   2.511  -1.291  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.927   2.014  -1.265  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.448   1.050  -2.121  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.217  -2.564  -0.848  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.876  -3.722  -1.233  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.098  -4.568  -2.184  0.00  0.00           C+0
HETATM   64  N   UNK     0      -3.843  -5.013  -1.649  0.00  0.00           N+0
HETATM   65  C   UNK     0      -7.208  -3.259  -1.780  0.00  0.00           C+0
HETATM   66  O   UNK     0      -8.159  -4.253  -1.795  0.00  0.00           O+0
HETATM   67  H   UNK     0     -10.038  -2.390  -0.075  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.646  -2.780   1.650  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.233  -1.178   0.949  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.194  -1.397  -1.156  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.099  -1.670   0.724  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.619  -0.097   1.098  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.197   1.545  -1.089  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.956  -0.306  -1.137  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.785  -1.490   1.171  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.586  -0.379   1.826  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.008  -2.328  -0.391  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.544  -2.507   1.332  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.757  -0.216  -0.546  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.219  -0.399   1.205  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.417  -2.823  -0.240  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.351  -1.480  -1.717  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.358  -2.320   0.937  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.941  -1.071   0.801  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.264   1.896   0.363  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.132   3.256  -0.305  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.669   1.650  -0.783  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.874   3.232   1.213  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.719   3.198  -2.702  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.493   4.902  -1.587  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.045   5.699  -1.966  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.788   5.067  -0.289  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.259   3.042  -2.456  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.132   4.650  -1.547  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.525   4.476  -3.191  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.000   0.666   2.404  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.572   1.064   3.911  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.698   0.905   2.566  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.751  -0.652   3.981  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.384  -0.663   5.091  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.660  -4.113   1.827  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.755  -4.448   3.582  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.269  -1.463   3.097  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.644  -3.934   0.001  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.405  -4.466  -1.850  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.938  -4.080  -1.048  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.172  -5.742  -2.804  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.881  -5.848  -1.007  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.521  -6.197  -1.640  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.465  -2.910  -3.402  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.269  -2.976  -3.013  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.418  -4.379  -3.722  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.973   4.083   1.147  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.626   0.810   0.304  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.800   2.432   0.997  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.294   4.858   1.789  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.916   7.121   2.616  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.849   6.444   1.357  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.822   4.029  -1.382  0.00  0.00           H+0
HETATM  120  H   UNK     0      -9.665   3.059  -2.001  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.049   2.452  -1.733  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.344   1.226  -2.448  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.080  -4.314  -0.317  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.879  -3.986  -3.118  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.687  -5.457  -2.537  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.792  -5.033  -0.617  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.474  -5.845  -2.127  0.00  0.00           H+0
HETATM  128  H   UNK     0      -7.011  -2.786  -2.748  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.570  -4.278  -0.884  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   65   70                                             
CONECT    4    3    5   61   71                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   46   72                                             
CONECT    7    6    8   43   73                                             
CONECT    8    7    9   74                                                  
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   81                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38   82                                             
CONECT   16   15   17   83                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   31   84                                             
CONECT   20   19   21   85                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   86                                                  
CONECT   24   23   25   28   87                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   88                                                       
CONECT   28   24   29   30   89                                             
CONECT   29   28   90   91   92                                             
CONECT   30   28   93   94   95                                             
CONECT   31   19   32   37   96                                             
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35  101  102                                                  
CONECT   37   35   31  103                                                  
CONECT   38   15   39   40  104                                             
CONECT   39   38  105                                                       
CONECT   40   38   41   42  106                                             
CONECT   41   40  107  108  109                                             
CONECT   42   40  110  111  112                                             
CONECT   43    7   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43  113                                                       
CONECT   46    6   47   59  114                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   57  115                                             
CONECT   49   48   50   55                                                  
CONECT   50   49   51  116                                                  
CONECT   51   50   52  117                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55  118                                                  
CONECT   55   54   56   49                                                  
CONECT   56   55                                                            
CONECT   57   48   58   59  119                                             
CONECT   58   57  120                                                       
CONECT   59   57   60   46  121                                             
CONECT   60   59  122                                                       
CONECT   61    4   62                                                       
CONECT   62   61   63   65  123                                             
CONECT   63   62   64  124  125                                             
CONECT   64   63  126  127                                                  
CONECT   65   62   66    3  128                                             
CONECT   66   65  129                                                       
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   45                                                            
CONECT  114   46                                                            
CONECT  115   48                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   54                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   62                                                            
CONECT  124   63                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   66                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  264    0
END
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3D PDB for NP0004317 (Muraymycin C1)

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SMILES for NP0004317 (Muraymycin C1)
[H]OC(=O)[C@@]([H])(N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0004317 (Muraymycin C1)
InChI=1S/C38H63N11O17/c1-14(2)19(33(57)58)47-37(61)48-20(16-7-11-43-36(40)44-16)31(56)46-21(23(51)15(3)4)30(55)42-10-6-9-41-22(34(59)60)27(66-35-29(63-5)24(52)17(13-39)64-35)28-25(53)26(54)32(65-28)49-12-8-18(50)45-38(49)62/h8,12,14-17,19-29,32,35,41,51-54H,6-7,9-11,13,39H2,1-5H3,(H,42,55)(H,46,56)(H,57,58)(H,59,60)(H3,40,43,44)(H,45,50,62)(H2,47,48,61)/t16-,17+,19-,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-hydroxy-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoateGenerator
Chemical FormulaC38H63N11O17
Average Mass945.9820 Da
Monoisotopic Mass945.44034 Da
IUPAC Name(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
Traditional Name(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-hydroxy-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H]1[C@H](O)[C@@H](CN)O[C@H]1O[C@@H]([C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)[C@@H](O)C(C)C)C(O)=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
InChI Identifier
InChI=1S/C38H63N11O17/c1-14(2)19(33(57)58)47-37(61)48-20(16-7-11-43-36(40)44-16)31(56)46-21(23(51)15(3)4)30(55)42-10-6-9-41-22(34(59)60)27(66-35-29(63-5)24(52)17(13-39)64-35)28-25(53)26(54)32(65-28)49-12-8-18(50)45-38(49)62/h8,12,14-17,19-29,32,35,41,51-54H,6-7,9-11,13,39H2,1-5H3,(H,42,55)(H,46,56)(H,57,58)(H,59,60)(H3,40,43,44)(H,45,50,62)(H2,47,48,61)/t16-,17+,19-,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1
InChI KeyGOFOFDWFFIGTML-IZAYEQDHSA-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
Streptomyces sp.NPAtlas
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-2ALOGPS
logP-10ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)1.37ChemAxon
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area429.64 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity219.57 m³·mol⁻¹ChemAxon
Polarizability96.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006302  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442568  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584866  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References