Np mrd loader

Showing NP-Card for Lydicamycin (NP0009062)

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Record Information
Version2.0
Created at2020-12-09 06:31:37 UTC
Updated at2021-07-15 17:02:12 UTC
NP-MRD IDNP0009062
Secondary Accession NumbersNone
Natural Product Identification
Common NameLydicamycin
Provided ByNPAtlasNPAtlas Logo
DescriptionLydicamycin belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Lydicamycin is found in Streptomyces and Streptomyces lydicus. Lydicamycin was first documented in 1991 (PMID: 2026553). Based on a literature review a small amount of articles have been published on Lydicamycin (PMID: 12523820) (PMID: 32155704) (PMID: 26380643).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009062 (Lydicamycin)


  Mrv1652307012120303D          

135138  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0009062 (Lydicamycin)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
   -7.6627    1.8750   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    1.4227   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8800    2.1968   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0944    1.9396   -0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3054    2.2115   -1.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0871    3.2432   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1803    1.0241   -2.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9749    0.7577   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3954   -0.1369   -2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0700   -0.2894   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0667    0.4352   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8380    0.2191    0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8041    1.4671    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8606   -0.8811    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635   -0.9011    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6510   -1.8584    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3072   -2.8425    2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -3.2124    3.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6506   -3.3683    3.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2842   -3.5318    1.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9302   -2.3447    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6683   -1.9297    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    0.2634   -0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2969    0.0734   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681    1.1799    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.9824    0.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8841    2.2732    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    0.5688   -0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6588   -0.6784   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.5843    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.7982    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.5592    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.6363    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.4964    1.8816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9344   -1.0990    3.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.7399    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.7211    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -0.8950    1.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8369   -2.3256    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -0.3043    0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6638   -0.8791   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -0.5258    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -1.3783    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -1.6430    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.2478   -1.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4540   -2.0357   -2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505   -1.5925   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9550   -3.0200   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436   -0.7389   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9578   -1.2026   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664   -0.5562   -0.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1447   -1.1179   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0291    0.9313   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9677    1.5432    0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1066    3.0444   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9943    3.0480   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8376    1.8203   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3187    1.1003   -0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0243    0.1561    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0671   -0.4236    0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893   -0.1618    1.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    2.8326   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    2.1238   -3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.0891   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9301    3.0353   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1801    2.5717   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9869    2.5799   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5665    3.6999   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8721    1.3212   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7366    0.1969   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9955   -1.0784   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8106   -1.3737   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9615    0.3288    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0874   -2.5983    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8630   -4.3232    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8709   -0.6349   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1245   -0.8845    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.0719   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    1.3483    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597    2.1606   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    0.2081    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.2116    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    2.4898    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    3.0965    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    1.3176   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.8141   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.8750    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.6947    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.8974   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2410    0.3741    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -1.0081   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5443   -2.7456    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0679   -3.6653   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3846   -0.9394   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61135  1  0
M  END
Download

3D SDF for NP0009062 (Lydicamycin)


  Mrv1652307012120303D          

135138  0  0  0  0            999 V2000
   -7.6627    1.8750   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    1.4227   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8800    2.1968   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0944    1.9396   -0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3054    2.2115   -1.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0871    3.2432   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1803    1.0241   -2.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9749    0.7577   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3954   -0.1369   -2.5726 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0700   -0.2894   -1.8735 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0667    0.4352   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8380    0.2191    0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8041    1.4671    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8606   -0.8811    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635   -0.9011    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6510   -1.8584    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3072   -2.8425    2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -3.2124    3.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6506   -3.3683    3.0306 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2842   -3.5318    1.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9302   -2.3447    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6683   -1.9297    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    0.2634   -0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2969    0.0734   -0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C1\C(=O)N([H])C([H])([H])C1=O)[C@@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H74N4O10/c1-26(37(54)10-7-11-38(55)27(2)13-18-33(53)24-31-9-8-22-51(31)46(48)49)12-16-32(52)17-14-28(3)42(58)29(4)15-19-35-30(5)23-34-36(20-21-39(56)43(34)59)47(35,6)44(60)41-40(57)25-50-45(41)61/h7,10,12-14,16,23,26,29,31-39,42-43,52-56,58-60H,8-9,11,15,17-22,24-25H2,1-6H3,(H3,48,49)(H,50,61)/b10-7+,16-12+,27-13+,28-14+,44-41+/t26-,29+,31+,32-,33-,34-,35-,36-,37-,38+,39-,42-,43+,47+/m1/s1

> <INCHI_KEY>
HNSRCWWMQWCNGW-FRZGMMNISA-N

> <FORMULA>
C47H74N4O10

> <MOLECULAR_WEIGHT>
855.127

> <EXACT_MASS>
854.540494599

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
98.3162597960469

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,4E,6S,8E,10R,11R,12E,14S,16E,18S,19S)-21-[(1R,2R,4aR,5S,6R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5,6-dihydroxy-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
-0.10326471479914894

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.693629307274165

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.636956654215087

> <JCHEM_PKA_STRONGEST_BASIC>
12.34658992498751

> <JCHEM_POLAR_SURFACE_AREA>
261.11999999999995

> <JCHEM_REFRACTIVITY>
252.75529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,4E,6S,8E,10R,11R,12E,14S,16E,18S,19S)-21-[(1R,2R,4aR,5S,6R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5,6-dihydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009062 (Lydicamycin)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
   -7.6627    1.8750   -2.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7806    1.4227   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8800    2.1968   -1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0944    1.9396   -0.9534 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3054    2.2115   -1.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.0871    3.2432   -1.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1803    1.0241   -2.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.9749    0.7577   -0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3954   -0.1369   -2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0700   -0.2894   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0667    0.4352   -0.5765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8380    0.2191    0.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8041    1.4671    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8606   -0.8811    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635   -0.9011    2.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6510   -1.8584    1.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3072   -2.8425    2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2389   -3.2124    3.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6506   -3.3683    3.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2842   -3.5318    1.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9302   -2.3447    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6683   -1.9297    0.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6883    0.2634   -0.7006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2969    0.0734   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6681    1.1799    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.9824    0.9921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8841    2.2732    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    0.5688   -0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6588   -0.6784   -0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    0.5843    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    1.7982    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.5592    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.6363    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.4964    1.8816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9344   -1.0990    3.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.7399    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -0.7211    1.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -0.8950    1.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8369   -2.3256    2.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912   -0.3043    0.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6638   -0.8791   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -0.5258    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -1.3783    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847   -1.6430    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.2478   -1.2959 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4540   -2.0357   -2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505   -1.5925   -1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9550   -3.0200   -1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436   -0.7389   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9578   -1.2026   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664   -0.5562   -0.7099 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1447   -1.1179   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0291    0.9313   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9677    1.5432    0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1066    3.0444   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9943    3.0480   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8376    1.8203   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3187    1.1003   -0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0243    0.1561    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0671   -0.4236    0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893   -0.1618    1.9305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2595    2.8326   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1576    2.1238   -3.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9565    1.0891   -2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9301    3.0353   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1801    2.5717   -0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9869    2.5799   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5665    3.6999   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8721    1.3212   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7366    0.1969   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9955   -1.0784   -2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2207   -0.0357   -3.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8106   -1.3737   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3187    0.1221   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9615    0.3288    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3708    2.3285    0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3465    1.1710    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8607    1.6393    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0848   -1.6863    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4672   -4.3217    3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0874   -2.5983    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8630   -4.3232    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8709   -0.6349   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1245   -0.8845    0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071   -0.0719   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328    1.3483    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6597    2.1606   -0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2628    0.2081    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.2116    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    2.4898    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    3.0965    0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682    1.3176   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1125   -0.8141   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    1.8750    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.6947    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    1.8974   -0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -1.4743    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410    0.3741    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -1.0081   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112   -2.5191    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.3939    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -2.7456    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.2763    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.3345    2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -2.9365    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -2.3294    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.7021    3.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.7935    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.3278   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357    0.0237    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -1.9025   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165   -2.6802    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653   -1.0022    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027   -0.1957   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -1.4832   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.6653   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6236   -3.1055   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3846   -0.9394   -2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009062 (Lydicamycin)

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      -7.663   1.875  -2.524  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.781   1.423  -1.610  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.880   2.197  -1.746  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.094   1.940  -0.953  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.305   2.212  -1.800  0.00  0.00           C+0
HETATM    6  O   UNK     0     -13.087   3.243  -1.269  0.00  0.00           O+0
HETATM    7  C   UNK     0     -13.180   1.024  -2.049  0.00  0.00           C+0
HETATM    8  O   UNK     0     -13.975   0.758  -0.963  0.00  0.00           O+0
HETATM    9  C   UNK     0     -12.395  -0.137  -2.573  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.070  -0.289  -1.874  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.067   0.435  -0.577  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.838   0.219   0.249  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.804   1.467   1.187  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.861  -0.881   1.179  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.664  -0.901   2.050  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.651  -1.858   1.457  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.307  -2.842   2.553  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.239  -3.212   3.028  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.651  -3.368   3.031  0.00  0.00           C+0
HETATM   20  N   UNK     0     -12.284  -3.532   1.742  0.00  0.00           N+0
HETATM   21  C   UNK     0     -11.930  -2.345   0.965  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.668  -1.930   0.079  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.688   0.263  -0.701  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.297   0.073  -0.223  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   1.180   0.520  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.248   0.982   0.992  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.884   2.273   1.708  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.273   0.569  -0.021  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.659  -0.678  -0.552  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.844   0.584   0.323  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.048   1.798   0.652  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.115  -0.559   0.358  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.695  -0.636   0.688  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.362  -1.496   1.882  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.934  -1.099   3.059  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.099  -1.740   1.943  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.942  -0.721   1.938  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.418  -0.895   1.997  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.837  -2.326   2.142  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.091  -0.304   0.776  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.664  -0.879  -0.398  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.581  -0.526   0.873  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.140  -1.378   0.036  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.585  -1.643   0.073  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.128  -1.248  -1.296  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.454  -2.036  -2.267  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.550  -1.593  -1.396  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.955  -3.020  -1.217  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.544  -0.739  -1.639  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.958  -1.203  -1.722  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.866  -0.556  -0.710  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.145  -1.118  -0.940  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.029   0.931  -0.961  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.968   1.543   0.064  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.107   3.044  -0.224  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.994   3.048  -1.440  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.838   1.820  -1.291  0.00  0.00           C+0
HETATM   58  N   UNK     0      15.319   1.100  -0.139  0.00  0.00           N+0
HETATM   59  C   UNK     0      16.024   0.156   0.619  0.00  0.00           C+0
HETATM   60  N   UNK     0      17.067  -0.424   0.112  0.00  0.00           N+0
HETATM   61  N   UNK     0      15.589  -0.162   1.931  0.00  0.00           N+0
HETATM   62  H   UNK     0      -7.260   2.833  -2.192  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.158   2.124  -3.524  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.957   1.089  -2.776  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.930   3.035  -2.433  0.00  0.00           H+0
HETATM   66  H   UNK     0     -11.180   2.572  -0.072  0.00  0.00           H+0
HETATM   67  H   UNK     0     -11.987   2.580  -2.812  0.00  0.00           H+0
HETATM   68  H   UNK     0     -12.566   3.700  -0.557  0.00  0.00           H+0
HETATM   69  H   UNK     0     -13.872   1.321  -2.881  0.00  0.00           H+0
HETATM   70  H   UNK     0     -14.737   0.197  -1.303  0.00  0.00           H+0
HETATM   71  H   UNK     0     -12.995  -1.078  -2.436  0.00  0.00           H+0
HETATM   72  H   UNK     0     -12.221  -0.036  -3.682  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.811  -1.374  -1.775  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.319   0.122  -2.576  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.961   0.329   0.048  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.371   2.329   0.745  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.347   1.171   2.184  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.861   1.639   1.473  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.085  -1.686   2.086  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.467  -4.322   3.541  0.00  0.00           H+0
HETATM   81  H   UNK     0     -12.087  -2.598   3.663  0.00  0.00           H+0
HETATM   82  H   UNK     0     -12.863  -4.323   1.442  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.871  -0.635  -1.395  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.125  -0.885   0.256  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.707  -0.072  -1.210  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.233   1.348   1.478  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.660   2.161  -0.019  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.263   0.208   1.829  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.993   2.212   2.327  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.803   2.490   2.351  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.906   3.096   0.963  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.368   1.318  -0.882  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.112  -0.814  -1.372  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.743   1.875   1.705  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.662   2.695   0.416  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.169   1.897  -0.039  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.648  -1.474   0.118  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.241   0.374   0.911  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.107  -1.008  -0.174  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.811  -2.519   1.663  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.369  -0.394   3.462  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.544  -2.746   1.995  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.530   0.276   1.890  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.796  -0.335   2.876  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.494  -2.937   1.283  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.951  -2.329   2.192  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.485  -2.702   3.116  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.959   0.794   0.692  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.944  -0.328  -0.798  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.136   0.024   1.621  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.504  -1.903  -0.707  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.816  -2.680   0.315  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.065  -1.002   0.818  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.903  -0.196  -1.532  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.083  -1.483  -2.975  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.068  -3.665  -1.028  0.00  0.00           H+0
HETATM  117  H   UNK     0      10.426  -3.438  -2.132  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.624  -3.106  -0.323  0.00  0.00           H+0
HETATM  119  H   UNK     0      10.313   0.298  -1.776  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.385  -0.939  -2.729  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.049  -2.291  -1.623  0.00  0.00           H+0
HETATM  122  H   UNK     0      12.530  -0.745   0.327  0.00  0.00           H+0
HETATM  123  H   UNK     0      14.372  -1.123  -1.883  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.498   1.110  -1.949  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.038   1.393  -0.960  0.00  0.00           H+0
HETATM  126  H   UNK     0      13.568   1.418   1.064  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.665   3.493   0.608  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.127   3.509  -0.422  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.372   3.059  -2.357  0.00  0.00           H+0
HETATM  130  H   UNK     0      15.594   3.989  -1.387  0.00  0.00           H+0
HETATM  131  H   UNK     0      16.893   2.104  -1.135  0.00  0.00           H+0
HETATM  132  H   UNK     0      15.819   1.171  -2.206  0.00  0.00           H+0
HETATM  133  H   UNK     0      17.628  -1.125   0.616  0.00  0.00           H+0
HETATM  134  H   UNK     0      16.026  -0.946   2.457  0.00  0.00           H+0
HETATM  135  H   UNK     0      14.840   0.379   2.375  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5   11   66                                             
CONECT    5    4    6    7   67                                             
CONECT    6    5   68                                                       
CONECT    7    5    8    9   69                                             
CONECT    8    7   70                                                       
CONECT    9    7   10   71   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12    4   75                                             
CONECT   12   11   13   14   23                                             
CONECT   13   12   76   77   78                                             
CONECT   14   12   15   16                                                  
CONECT   15   14   79                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   80   81                                             
CONECT   20   19   21   82                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21                                                            
CONECT   23   12   24    2   83                                             
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   28   88                                             
CONECT   27   26   89   90   91                                             
CONECT   28   26   29   30   92                                             
CONECT   29   28   93                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30   94   95   96                                             
CONECT   32   30   33   97                                                  
CONECT   33   32   34   98   99                                             
CONECT   34   33   35   36  100                                             
CONECT   35   34  101                                                       
CONECT   36   34   37  102                                                  
CONECT   37   36   38  103                                                  
CONECT   38   37   39   40  104                                             
CONECT   39   38  105  106  107                                             
CONECT   40   38   41   42  108                                             
CONECT   41   40  109                                                       
CONECT   42   40   43  110                                                  
CONECT   43   42   44  111                                                  
CONECT   44   43   45  112  113                                             
CONECT   45   44   46   47  114                                             
CONECT   46   45  115                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47  116  117  118                                             
CONECT   49   47   50  119                                                  
CONECT   50   49   51  120  121                                             
CONECT   51   50   52   53  122                                             
CONECT   52   51  123                                                       
CONECT   53   51   54  124  125                                             
CONECT   54   53   55   58  126                                             
CONECT   55   54   56  127  128                                             
CONECT   56   55   57  129  130                                             
CONECT   57   56   58  131  132                                             
CONECT   58   57   59   54                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59  133                                                       
CONECT   61   59  134  135                                                  
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   15                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   48                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   57                                                            
CONECT  132   57                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   61                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  276    0
END
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3D PDB for NP0009062 (Lydicamycin)

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SMILES for NP0009062 (Lydicamycin)
[H]O\C(=C1\C(=O)N([H])C([H])([H])C1=O)[C@@]1(C([H])([H])[H])[C@@]([H])(C(=C([H])[C@@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0009062 (Lydicamycin)
InChI=1S/C47H74N4O10/c1-26(37(54)10-7-11-38(55)27(2)13-18-33(53)24-31-9-8-22-51(31)46(48)49)12-16-32(52)17-14-28(3)42(58)29(4)15-19-35-30(5)23-34-36(20-21-39(56)43(34)59)47(35,6)44(60)41-40(57)25-50-45(41)61/h7,10,12-14,16,23,26,29,31-39,42-43,52-56,58-60H,8-9,11,15,17-22,24-25H2,1-6H3,(H3,48,49)(H,50,61)/b10-7+,16-12+,27-13+,28-14+,44-41+/t26-,29+,31+,32-,33-,34-,35-,36-,37-,38+,39-,42-,43+,47+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H74N4O10
Average Mass855.1270 Da
Monoisotopic Mass854.54049 Da
IUPAC Name(2S)-2-[(2R,4E,6S,8E,10R,11R,12E,14S,16E,18S,19S)-21-[(1R,2R,4aR,5S,6R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5,6-dihydroxy-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide
Traditional Name(2S)-2-[(2R,4E,6S,8E,10R,11R,12E,14S,16E,18S,19S)-21-[(1R,2R,4aR,5S,6R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5,6-dihydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide
CAS Registry NumberNot Available
SMILES
CC(CC[C@@H]1C(C)=C[C@H]2[C@H](O)[C@H](O)CC[C@H]2[C@@]1(C)C(O)=C1C(=O)CNC1=O)C(O)C(\C)=C\CC(O)\C=C\C(C)C(O)\C=C\CC(O)C(\C)=C\CC(O)CC1CCCN1C(N)=N
InChI Identifier
InChI=1S/C47H74N4O10/c1-26(37(54)10-7-11-38(55)27(2)13-18-33(53)24-31-9-8-22-51(31)46(48)49)12-16-32(52)17-14-28(3)42(58)29(4)15-19-35-30(5)23-34-36(20-21-39(56)43(34)59)47(35,6)44(60)41-40(57)25-50-45(41)61/h7,10,12-14,16,23,26,29,31-39,42-43,52-56,58-60H,8-9,11,15,17-22,24-25H2,1-6H3,(H3,48,49)(H,50,61)/b10-7+,16-12+,27-13+,28-14+,44-41?/t26?,29?,31?,32?,33?,34-,35-,36-,37?,38?,39-,42?,43+,47+/m1/s1
InChI KeyHNSRCWWMQWCNGW-FRZGMMNISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces lydicusLOTUS Database
Species Where Detected
Species NameSourceReference
Streptomyces lydicus sp. SANK 60390 (FERM P-11523)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolines  
Sub ClassNot Available
Direct ParentPyrrolines  
Alternative Parents
Substituents
  • Vinylogous acid
    • 

  • Cyclic carboximidic acid
    • 

  • Pyrroline
    • 

  • Pyrrolidine
    • 

  • Cyclic alcohol
    • 

  • Cyclic ketone
    • 

  • Lactim
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Guanidine
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Polyol
    • 

  • Enol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.38ALOGPS
logP-0.1ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)12.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area261.12 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity252.76 m³·mol⁻¹ChemAxon
Polarizability98.32 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020675  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00017078  
Chemspider ID78445715  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLydicamycin  
METLIN IDNot Available
PubChem Compound66753317  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Furumai T, Eto K, Sasaki T, Higuchi H, Onaka H, Saito N, Fujita T, Naoki H, Igarashi Y: TPU-0037-A, B, C and D, novel lydicamycin congeners with anti-MRSA activity from Streptomyces platensis TP-A0598. J Antibiot (Tokyo). 2002 Oct;55(10):873-80. doi: 10.7164/antibiotics.55.873. [PubMed:12523820  ] 
  2. Hayakawa Y, Kanamaru N, Shimazu A, Seto H: Lydicamycin, a new antibiotic of a novel skeletal type. I. Taxonomy, fermentation, isolation and biological activity. J Antibiot (Tokyo). 1991 Mar;44(3):282-7. doi: 10.7164/antibiotics.44.282. [PubMed:2026553  ] 
  3. Komaki H, Hosoyama A, Igarashi Y, Tamura T: Streptomyces lydicamycinicus sp. nov. and Its Secondary Metabolite Biosynthetic Gene Clusters for Polyketide and Nonribosomal Peptide Compounds. Microorganisms. 2020 Mar 6;8(3). pii: microorganisms8030370. doi: 10.3390/microorganisms8030370. [PubMed:32155704  ] 
  4. Komaki H, Ichikawa N, Hosoyama A, Fujita N, Igarashi Y: Draft genome sequence of marine-derived Streptomyces sp. TP-A0598, a producer of anti-MRSA antibiotic lydicamycins. Stand Genomic Sci. 2015 Aug 26;10:58. doi: 10.1186/s40793-015-0046-5. eCollection 2015. [PubMed:26380643  ]