Np mrd loader

Showing NP-Card for Geninthiocin C (NP0018943)

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Record Information
Version2.0
Created at2021-01-06 04:31:09 UTC
Updated at2021-07-15 17:29:37 UTC
NP-MRD IDNP0018943
Secondary Accession NumbersNone
Natural Product Identification
Common NameGeninthiocin C
Provided ByNPAtlasNPAtlas Logo
Description Geninthiocin C is found in Streptomyces. Geninthiocin C was first documented in 2019 (PMID: 30479394). Based on a literature review very few articles have been published on Geninthiocin C.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018943 (Geninthiocin C)


  Mrv1652307042107423D          

132137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0018943 (Geninthiocin C)

     RDKit          3D

132137  0  0  0  0  0  0  0  0999 V2000
   -2.0477    0.2462   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.4604   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    2.4412   -1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    3.6986   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018943 (Geninthiocin C)


  Mrv1652307042107423D          

132137  0  0  0  0            999 V2000
   -2.0477    0.2462   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.4604   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    2.4412   -1.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    3.6986   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    4.6877   -1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    4.0905    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    3.2684    0.8125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1285    3.9652    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    5.2320    1.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0288    5.3650    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    6.6285   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1055    3.3847    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1149    4.1765    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452    2.0943    2.9470 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    0.8630    2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    0.2818    2.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3827    0.0913    1.3167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7772    0.4795    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2675   -0.5924   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8516    1.8003    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6223    0.3846    2.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4177   -1.3356    1.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -2.1164    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642   -3.1283    2.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -1.8385    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -1.9092    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -1.4947   -0.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7306   -2.2837   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7947   -1.8879   -2.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -3.5555   -2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -4.7976   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7335   -5.5785   -2.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -4.9158   -2.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -3.6634   -2.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -5.3055   -3.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -6.5500   -3.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -7.0586   -4.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -4.4754   -3.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -3.7183   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -2.4634   -2.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -4.2733   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5980   -3.8059    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9575   -4.5432    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -4.4705    1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -3.9966   -0.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -3.8444    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -4.9405    0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.7372    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -2.8148    2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.3886    2.9932 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -0.7689    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.6785    0.6503 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824    0.4125    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.1821    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    1.0955    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    2.2474    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128    3.2191    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4336    4.3693   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1363    2.8159    0.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2470    3.6105   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1685    4.8823   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6154    3.0337   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033    3.7882   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    1.6709   -0.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2149    1.1469   -0.1238 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3144   -0.0572    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3617    0.6125   -1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5776    0.0239   -1.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361    0.6908   -2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815    2.4525    0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    1.5448    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    2.1015    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    2.5457   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    3.0968   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    3.0308    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    2.4228    0.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    3.5688    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    4.8959    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    2.7940    1.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    1.5992    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848    0.5828    1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.0132   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -0.5547   -0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    2.1665   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337    7.4088   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    6.9477    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    6.4422   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655    3.8331    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2191    5.1872    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2797    2.0288    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903    0.0740    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9621   -0.2372   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3646   -0.6664    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7548   -1.5380    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4344    2.5630    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8373    2.1502   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3935    1.6823   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1610    0.7531    2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3146   -1.7289    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.1677    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9408   -1.7324    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.5108   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376   -5.0356   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691   -7.1818   -3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2317   -6.3331   -4.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -7.4495   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -7.9500   -4.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -4.4320   -4.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -5.3962   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -2.7451    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7080   -5.5823    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -4.1140    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -4.6637    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -5.3836    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -3.9432   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -3.5832    3.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155   -0.7296    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1318    0.8446    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689    1.7831    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1046    5.4248   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616    5.4096   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    1.0068    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9562    1.9309    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3702   -0.3678    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690   -0.8825    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855    0.0956    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8471   -0.0203   -2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2417   -0.3759   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    2.4459   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    5.3082    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    5.5986    0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    3.1188    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0018943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])OC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H51N15O15S/c1-12-27-48-61-30(16-79-48)41(72)54-21(5)39(70)65-35(50(10,11)77)45(76)57-23(7)47-64-33(25(9)80-47)44(75)55-20(4)38(69)56-22(6)46-60-29(15-78-46)34-26(49-62-31(17-81-49)42(73)63-32(24(8)66)43(74)59-27)13-14-28(58-34)40(71)53-19(3)37(68)52-18(2)36(51)67/h12-18,24,32,35,66,77H,3-7H2,1-2,8-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,75)(H,56,69)(H,57,76)(H,59,74)(H,63,73)(H,65,70)/b27-12-/t18-,24+,32-,35+/m0/s1

> <INCHI_KEY>
BBBBJIKNQHYHNP-AYZGPCBSSA-N

> <FORMULA>
C50H51N15O15S

> <MOLECULAR_WEIGHT>
1134.11

> <EXACT_MASS>
1133.340977176

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
113.5037683662706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-carbamoylethyl]-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
-3.4513979099999976

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.343940890313908

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.896580035455454

> <JCHEM_POLAR_SURFACE_AREA>
449.3199999999998

> <JCHEM_REFRACTIVITY>
293.1745000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-carbamoylethyl]-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018943 (Geninthiocin C)

     RDKit          3D

132137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0018943 (Geninthiocin C)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.048   0.246  -0.964  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.211   1.460  -0.405  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.876   2.441  -1.154  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.369   3.699  -0.823  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.725   4.688  -1.392  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.479   4.090   0.044  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.194   3.268   0.813  0.00  0.00           N+0
HETATM    8  C   UNK     0      -6.128   3.965   1.449  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.996   5.232   1.075  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.029   5.365   0.239  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.550   6.628  -0.427  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.106   3.385   2.388  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.115   4.176   2.736  0.00  0.00           C+0
HETATM   14  N   UNK     0      -7.045   2.094   2.947  0.00  0.00           N+0
HETATM   15  C   UNK     0      -6.730   0.863   2.379  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.672   0.282   2.871  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.383   0.091   1.317  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.777   0.480   0.956  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.268  -0.592  -0.032  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.852   1.800   0.228  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.622   0.385   2.049  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.418  -1.336   1.757  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.249  -2.116   1.727  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.164  -3.128   2.470  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.069  -1.839   0.866  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.865  -1.909   1.413  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.186  -1.495  -0.509  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.731  -2.284  -1.556  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.795  -1.888  -2.154  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.148  -3.555  -2.016  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.697  -4.798  -2.205  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.734  -5.579  -2.624  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.617  -4.916  -2.713  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.860  -3.663  -2.340  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.247  -5.306  -3.128  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.096  -6.550  -3.612  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.779  -7.059  -4.062  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.109  -4.475  -3.076  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.573  -3.718  -2.007  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.613  -2.463  -2.111  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.045  -4.273  -0.765  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.598  -3.806   0.511  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.958  -4.543   0.640  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.141  -4.471   1.541  0.00  0.00           O+0
HETATM   45  N   UNK     0       1.471  -3.997  -0.806  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.401  -3.844   0.203  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.123  -4.941   0.454  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.809  -2.737   1.097  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.712  -2.815   2.498  0.00  0.00           C+0
HETATM   50  S   UNK     0       3.519  -1.389   2.993  0.00  0.00           S+0
HETATM   51  C   UNK     0       3.937  -0.769   1.429  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.434  -1.679   0.650  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.782   0.413   1.088  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.141   0.182   1.454  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.130   1.095   1.180  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.752   2.247   0.537  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.813   3.219   0.192  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.434   4.369  -0.053  0.00  0.00           O+0
HETATM   59  N   UNK     0       9.136   2.816   0.157  0.00  0.00           N+0
HETATM   60  C   UNK     0      10.247   3.611  -0.130  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.168   4.882  -0.404  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.615   3.034  -0.208  0.00  0.00           C+0
HETATM   63  O   UNK     0      12.603   3.788  -0.451  0.00  0.00           O+0
HETATM   64  N   UNK     0      11.833   1.671  -0.026  0.00  0.00           N+0
HETATM   65  C   UNK     0      13.215   1.147  -0.124  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.314  -0.057   0.762  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.362   0.613  -1.542  0.00  0.00           C+0
HETATM   68  N   UNK     0      14.578   0.024  -1.906  0.00  0.00           N+0
HETATM   69  O   UNK     0      12.436   0.691  -2.364  0.00  0.00           O+0
HETATM   70  N   UNK     0       5.481   2.453   0.207  0.00  0.00           N+0
HETATM   71  C   UNK     0       4.453   1.545   0.472  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.140   2.102   0.067  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.706   2.546  -1.184  0.00  0.00           C+0
HETATM   74  O   UNK     0       1.539   3.097  -1.057  0.00  0.00           O+0
HETATM   75  C   UNK     0       1.202   3.031   0.210  0.00  0.00           C+0
HETATM   76  N   UNK     0       2.159   2.423   0.917  0.00  0.00           N+0
HETATM   77  C   UNK     0      -0.062   3.569   0.780  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.282   4.896   0.678  0.00  0.00           C+0
HETATM   79  N   UNK     0      -1.050   2.794   1.430  0.00  0.00           N+0
HETATM   80  C   UNK     0      -1.644   1.599   0.932  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.685   0.583   1.697  0.00  0.00           O+0
HETATM   82  H   UNK     0      -2.409   0.013  -1.950  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.537  -0.555  -0.459  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.015   2.167  -2.214  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.334   7.409  -0.376  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.602   6.948   0.040  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.344   6.442  -1.499  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.866   3.833   3.412  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.219   5.187   2.355  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.280   2.029   4.020  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.790   0.074   0.397  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.962  -0.237  -1.046  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.365  -0.666   0.029  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.755  -1.538   0.136  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.434   2.563   0.779  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.837   2.150  -0.067  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.393   1.682  -0.757  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.161   0.753   2.865  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.315  -1.729   2.092  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.786  -2.168   2.463  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.941  -1.732   0.919  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.820  -0.511  -0.775  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.738  -5.036  -2.027  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.969  -7.182  -3.661  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.232  -6.333  -4.692  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.175  -7.449  -3.206  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.952  -7.950  -4.710  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.571  -4.432  -4.036  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.125  -5.396  -0.742  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.677  -2.745   0.661  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.708  -5.582   0.290  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.703  -4.114   0.003  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.222  -4.664   1.718  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.312  -5.384   1.216  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.842  -3.943  -1.819  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.259  -3.583   3.126  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.415  -0.730   2.010  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.132   0.845   1.499  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.369   1.783   0.360  0.00  0.00           H+0
HETATM  120  H   UNK     0      11.105   5.425  -0.618  0.00  0.00           H+0
HETATM  121  H   UNK     0       9.262   5.410  -0.432  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.081   1.007   0.176  0.00  0.00           H+0
HETATM  123  H   UNK     0      13.956   1.931   0.032  0.00  0.00           H+0
HETATM  124  H   UNK     0      14.370  -0.368   0.963  0.00  0.00           H+0
HETATM  125  H   UNK     0      12.769  -0.883   0.222  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.786   0.096   1.701  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.847  -0.020  -2.936  0.00  0.00           H+0
HETATM  128  H   UNK     0      15.242  -0.376  -1.198  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.262   2.446  -2.112  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.183   5.308   1.082  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.380   5.599   0.207  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.402   3.119   2.389  0.00  0.00           H+0
CONECT    1    2   82   83                                                  
CONECT    2    1    3   80                                                  
CONECT    3    2    4   84                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11    6                                                  
CONECT   11   10   85   86   87                                             
CONECT   12    8   13   14                                                  
CONECT   13   12   88   89                                                  
CONECT   14   12   15   90                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   91                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   92   93   94                                             
CONECT   20   18   95   96   97                                             
CONECT   21   18   98                                                       
CONECT   22   17   23   99                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25  100  101                                                  
CONECT   27   25   28  102                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32  103                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   30                                                       
CONECT   35   33   36   38                                                  
CONECT   36   35   37  104                                                  
CONECT   37   36  105  106  107                                             
CONECT   38   35   39  108                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45  109                                             
CONECT   42   41   43   44  110                                             
CONECT   43   42  111  112  113                                             
CONECT   44   42  114                                                       
CONECT   45   41   46  115                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50  116                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   48                                                       
CONECT   53   51   54   71                                                  
CONECT   54   53   55  117                                                  
CONECT   55   54   56  118                                                  
CONECT   56   55   57   70                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  119                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60  120  121                                                  
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65  122                                                  
CONECT   65   64   66   67  123                                             
CONECT   66   65  124  125  126                                             
CONECT   67   65   68   69                                                  
CONECT   68   67  127  128                                                  
CONECT   69   67                                                            
CONECT   70   56   71                                                       
CONECT   71   70   72   53                                                  
CONECT   72   71   73   76                                                  
CONECT   73   72   74  129                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75   72                                                       
CONECT   77   75   78   79                                                  
CONECT   78   77  130  131                                                  
CONECT   79   77   80  132                                                  
CONECT   80   79   81    2                                                  
CONECT   81   80                                                            
CONECT   82    1                                                            
CONECT   83    1                                                            
CONECT   84    3                                                            
CONECT   85   11                                                            
CONECT   86   11                                                            
CONECT   87   11                                                            
CONECT   88   13                                                            
CONECT   89   13                                                            
CONECT   90   14                                                            
CONECT   91   17                                                            
CONECT   92   19                                                            
CONECT   93   19                                                            
CONECT   94   19                                                            
CONECT   95   20                                                            
CONECT   96   20                                                            
CONECT   97   20                                                            
CONECT   98   21                                                            
CONECT   99   22                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   31                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   49                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   59                                                            
CONECT  120   61                                                            
CONECT  121   61                                                            
CONECT  122   64                                                            
CONECT  123   65                                                            
CONECT  124   66                                                            
CONECT  125   66                                                            
CONECT  126   66                                                            
CONECT  127   68                                                            
CONECT  128   68                                                            
CONECT  129   73                                                            
CONECT  130   78                                                            
CONECT  131   78                                                            
CONECT  132   79                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  274    0
END
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3D PDB for NP0018943 (Geninthiocin C)

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SMILES for NP0018943 (Geninthiocin C)
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C([H])OC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[H])C([H])([H])[H]
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INCHI for NP0018943 (Geninthiocin C)
InChI=1S/C50H51N15O15S/c1-12-27-48-61-30(16-79-48)41(72)54-21(5)39(70)65-35(50(10,11)77)45(76)57-23(7)47-64-33(25(9)80-47)44(75)55-20(4)38(69)56-22(6)46-60-29(15-78-46)34-26(49-62-31(17-81-49)42(73)63-32(24(8)66)43(74)59-27)13-14-28(58-34)40(71)53-19(3)37(68)52-18(2)36(51)67/h12-18,24,32,35,66,77H,3-7H2,1-2,8-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,75)(H,56,69)(H,57,76)(H,59,74)(H,63,73)(H,65,70)/b27-12-/t18-,24+,32-,35+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-{[(14S,17Z,27S)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1,.1,.1,.0,]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaen-4-yl]formamido}-N-[(1S)-1-(C-hydroxycarbonimidoyl)ethyl]prop-2-enimidateGenerator
Chemical FormulaC50H51N15O15S
Average Mass1134.1100 Da
Monoisotopic Mass1133.34098 Da
IUPAC NameN-[(1S)-1-carbamoylethyl]-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide
Traditional NameN-[(1S)-1-carbamoylethyl]-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-33-methyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide
CAS Registry NumberNot Available
SMILES
C\C=C1/NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)N[C@@H](C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)C(=C)NC(=O)[C@@H](NC(=O)C(=C)NC(=O)C2=COC1=N2)C(C)(C)O)[C@@H](C)O
InChI Identifier
InChI=1S/C50H51N15O15S/c1-12-27-48-61-30(16-79-48)41(72)54-21(5)39(70)65-35(50(10,11)77)45(76)57-23(7)47-64-33(25(9)80-47)44(75)55-20(4)38(69)56-22(6)46-60-29(15-78-46)34-26(49-62-31(17-81-49)42(73)63-32(24(8)66)43(74)59-27)13-14-28(58-34)40(71)53-19(3)37(68)52-18(2)36(51)67/h12-18,24,32,35,66,77H,3-7H2,1-2,8-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,75)(H,56,69)(H,57,76)(H,59,74)(H,63,73)(H,65,70)/b27-12-/t18-,24+,32-,35+/m0/s1
InChI KeyBBBBJIKNQHYHNP-AYZGPCBSSA-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
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
logP2.66ALOGPS
logP-3.5ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area449.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity293.17 m³·mol⁻¹ChemAxon
Polarizability113.5 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024887  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145720677  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Li S, Hu X, Li L, Liu H, Yu L, You X, Jiang B, Wu L: Geninthiocins C and D from Streptomyces as 35-membered macrocyclic thiopeptides with modified tail moiety. J Antibiot (Tokyo). 2019 Feb;72(2):106-110. doi: 10.1038/s41429-018-0127-y. Epub  2018 Nov 27. [PubMed:30479394  ]