NP-MRD: Showing NP-Card for Chaetocochin G/H (NP0014369)

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Record Information

Version

2.0

Created at

2021-01-05 23:33:32 UTC

Updated at

2021-07-15 17:17:07 UTC

NP-MRD ID

NP0014369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetocochin G/H

Provided By

NPAtlas

Description

Chaetocochin G/H is found in Chaetomium globosum.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

 79 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.1614   -3.5662    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    3.5489   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    4.8359   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    4.1463   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.3257   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1387   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -1.1566   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 43  2  1  0
 48  5  1  0
 38  7  1  0
 21 10  1  0
 28 23  1  0
 38 33  1  0
 28 10  1  0
 20 12  1  0
 12 31  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  1
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 44 74  1  0
 44 75  1  0
 45 76  1  0
 49 77  1  0
 49 78  1  0
 49 79  1  0
M  END


  Mrv1652307042107013D          

 79 87  0  0  0  0            999 V2000
    1.9607    3.5197    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.4259    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.0841    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.7901    0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -0.0709    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8205   -0.8653   -0.9976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5107   -1.4806   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -0.9490   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -1.7634   -0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.6277   -0.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5506   -0.4995   -1.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1146    0.5145   -0.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9017    0.8428   -1.1794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589    2.0900    0.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    2.4051    1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6540    3.3428    2.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3656    3.5365    2.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.0374    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.8053    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    0.0750    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -1.3545    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1807   -1.9361    0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.0002   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -4.0718   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -4.9427   -2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -4.7964   -2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -3.7303   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.8375   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.8245    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    4.2259   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    1.8558   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    2.1536   -1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.8229   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -3.9683    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -4.9308    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -4.7745    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -3.6491    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.6771   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.0287    1.6466 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.0739    2.9282 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    1.6763    3.8031 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.3479    2.5312 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    2.8256    0.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6983    3.9538   -0.0869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9903    4.2665    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.6572    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719    1.7876    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.5064   -0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.0494   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    3.1941    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    3.8268   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    4.3778    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -1.6387   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.1478   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.0184   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -0.8271   -2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.1143   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.8582    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    4.2539    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    4.4415    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -1.7833    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -1.6092    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -4.1636   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -5.7844   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -5.4813   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.6084   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    4.6421   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    4.7777    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    4.3654   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -4.0993    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -5.8327    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -5.5516    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -3.5662    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    3.5489   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    4.8359   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    4.1463   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.3257   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1387   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -1.1566   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43  2  1  0  0  0  0
 48  5  1  0  0  0  0
 38  7  1  0  0  0  0
 21 10  1  0  0  0  0
 28 23  1  0  0  0  0
 38 33  1  0  0  0  0
 28 10  1  0  0  0  0
 20 12  1  0  0  0  0
 12 31  1  1  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  8 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 61  1  1  0  0  0
 22 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 44 74  1  0  0  0  0
 44 75  1  0  0  0  0
 45 76  1  0  0  0  0
 49 77  1  0  0  0  0
 49 78  1  0  0  0  0
 49 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12SS[C@]3(N(C1=O)[C@@]1([H])N([H])C4=C([H])C([H])=C([H])C([H])=C4[C@@]1(N1C([H])=C(C4=C([H])C([H])=C([H])C([H])=C14)C([H])([H])[C@]14SSSS[C@](N(C1=O)C([H])([H])[H])(C(=O)N4C([H])([H])[H])C([H])([H])O[H])C3([H])[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1

> <INCHI_KEY>
DVPMWXWNYJCZHY-LYAPFMPGSA-N

> <FORMULA>
C31H30N6O6S6

> <MOLECULAR_WEIGHT>
774.98

> <EXACT_MASS>
774.055109754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
74.51657888834954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,11R)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.814203320000001

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.779543089070192

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.751921327001224

> <JCHEM_PKA_STRONGEST_BASIC>
1.0339424001723097

> <JCHEM_POLAR_SURFACE_AREA>
138.66

> <JCHEM_REFRACTIVITY>
194.07319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,11R)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 87  0  0  0  0  0  0  0  0999 V2000
    1.9607    3.5197    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.4259    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.0841    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.7901    0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -0.0709    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8205   -0.8653   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.4806   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -0.9490   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -1.7634   -0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.6277   -0.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5506   -0.4995   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    0.5145   -0.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9017    0.8428   -1.1794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589    2.0900    0.5344 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    2.4051    1.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6540    3.3428    2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    3.5365    2.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    1.0374    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    0.8053    2.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    0.0750    0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -1.3545    0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1807   -1.9361    0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0755   -3.0002   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8788   -4.0718   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4379   -4.9427   -2.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -4.7964   -2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -3.7303   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482   -2.8375   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050    2.8245    0.0234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252    4.2259   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    1.8558   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    2.1536   -1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.8229   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517   -3.9683    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797   -4.9308    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449   -4.7745    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -3.6491    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.6771   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.0287    1.6466 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.0739    2.9282 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    1.6763    3.8031 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    3.3479    2.5312 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    2.8256    0.8224 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6983    3.9538   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.2665    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.6572    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719    1.7876    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.5064   -0.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.0494   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028    3.1941    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879    3.8268   -0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    4.3778    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -1.6387   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -0.1478   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.0184   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -0.8271   -2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.1143   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.8582    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    4.2539    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    4.4415    3.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -1.7833    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501   -1.6092    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -4.1636   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0766   -5.7844   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -5.4813   -3.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -3.6084   -2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    4.6421   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    4.7777    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    4.3654   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -4.0993    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -5.8327    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700   -5.5516    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -3.5662    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    3.5489   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    4.8359   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    4.1463   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801    0.3257   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2105    0.1387   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123   -1.1566   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 12 11  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 15 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  9 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
  5 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 43  2  1  0
 48  5  1  0
 38  7  1  0
 21 10  1  0
 28 23  1  0
 38 33  1  0
 28 10  1  0
 20 12  1  0
 12 31  1  1
  1 50  1  0
  1 51  1  0
  1 52  1  0
  6 53  1  0
  6 54  1  0
  8 55  1  0
 11 56  1  0
 11 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 21 61  1  1
 22 62  1  0
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 25 64  1  0
 26 65  1  0
 27 66  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 44 74  1  0
 44 75  1  0
 45 76  1  0
 49 77  1  0
 49 78  1  0
 49 79  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.961   3.520   0.042  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.859   2.426   0.441  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.467   1.084   0.458  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.286   0.790   0.769  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.387  -0.071   0.121  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.821  -0.865  -0.998  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.511  -1.481  -0.777  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.255  -0.949  -1.107  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.730  -1.763  -0.715  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.147  -1.628  -0.842  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.551  -0.500  -1.774  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.115   0.515  -0.894  0.00  0.00           C+0
HETATM   13  S   UNK     0      -4.902   0.843  -1.179  0.00  0.00           S+0
HETATM   14  S   UNK     0      -5.359   2.090   0.534  0.00  0.00           S+0
HETATM   15  C   UNK     0      -3.662   2.405   1.187  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.654   3.343   2.321  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.366   3.537   2.750  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.140   1.037   1.507  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.807   0.805   2.689  0.00  0.00           O+0
HETATM   20  N   UNK     0      -3.041   0.075   0.499  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.871  -1.355   0.462  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.181  -1.936   0.212  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.075  -3.000  -0.714  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.879  -4.072  -1.067  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.438  -4.943  -2.032  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.226  -4.796  -2.668  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.428  -3.730  -2.317  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.848  -2.837  -1.347  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.905   2.825   0.023  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.625   4.226  -0.162  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.455   1.856  -0.916  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.545   2.154  -1.709  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.120  -2.823  -0.131  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.652  -3.968   0.444  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.180  -4.931   0.972  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.545  -4.774   0.938  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.091  -3.649   0.376  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.265  -2.677  -0.155  0.00  0.00           C+0
HETATM   39  S   UNK     0       3.524  -1.029   1.647  0.00  0.00           S+0
HETATM   40  S   UNK     0       4.907  -0.074   2.928  0.00  0.00           S+0
HETATM   41  S   UNK     0       4.079   1.676   3.803  0.00  0.00           S+0
HETATM   42  S   UNK     0       4.332   3.348   2.531  0.00  0.00           S+0
HETATM   43  C   UNK     0       4.200   2.826   0.822  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.698   3.954  -0.087  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.990   4.266   0.357  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.087   1.657   0.545  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.272   1.788   1.016  0.00  0.00           O+0
HETATM   48  N   UNK     0       4.674   0.506  -0.170  0.00  0.00           N+0
HETATM   49  C   UNK     0       5.561  -0.049  -1.165  0.00  0.00           C+0
HETATM   50  H   UNK     0       0.903   3.194   0.075  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.288   3.827  -0.972  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.098   4.378   0.731  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.495  -1.639  -1.396  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.682  -0.148  -1.862  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.130  -0.018  -1.603  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.340  -0.827  -2.504  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.711  -0.114  -2.366  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.207   2.858   3.162  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.194   4.254   2.039  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.200   4.441   3.125  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.391  -1.783   1.340  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.050  -1.609   0.652  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.828  -4.164  -0.553  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.077  -5.784  -2.303  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.871  -5.481  -3.433  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.461  -3.608  -2.820  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.509   4.642  -0.725  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.429   4.778   0.756  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.766   4.365  -0.879  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.739  -4.099   0.474  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.261  -5.833   1.423  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.170  -5.552   1.362  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.161  -3.566   0.349  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.777   3.549  -1.098  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.030   4.836  -0.014  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.665   4.146  -0.344  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.580   0.326  -1.083  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.210   0.139  -2.198  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.612  -1.157  -0.951  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39   48                                             
CONECT    6    5    7   53   54                                             
CONECT    7    6    8   38                                                  
CONECT    8    7    9   55                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   21   28                                             
CONECT   11   10   12   56   57                                             
CONECT   12   11   13   20   31                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18   29                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   60                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   12                                                  
CONECT   21   20   22   10   61                                             
CONECT   22   21   23   62                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   63                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   66                                                  
CONECT   28   27   23   10                                                  
CONECT   29   15   30   31                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   29   32   12                                                  
CONECT   32   31                                                            
CONECT   33    9   34   38                                                  
CONECT   34   33   35   70                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37    7   33                                                  
CONECT   39    5   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46    2                                             
CONECT   44   43   45   74   75                                             
CONECT   45   44   76                                                       
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49    5                                                  
CONECT   49   48   77   78   79                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    8                                                            
CONECT   56   11                                                            
CONECT   57   11                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   44                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   49                                                            
CONECT   78   49                                                            
CONECT   79   49                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END

RDKit          3D

79 87  0  0  0  0  0  0  0  0999 V2000
    1.9607    3.5197    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    2.4259    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    1.0841    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    0.7901    0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -0.0709    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8205   -0.8653   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -1.4806   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -0.9490   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -1.7634   -0.7146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.6277   -0.8424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5506   -0.4995   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    0.5145   -0.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9017    0.8428   -1.1794 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₀N₆O₆S₆

Average Mass

774.9800 Da

Monoisotopic Mass

774.05511 Da

IUPAC Name

(1R,11R)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

Traditional Name

(1R,11R)-14-(hydroxymethyl)-3-(3-{[(1S,6S)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl}indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0^{1,12}.0^{3,11}.0^{4,9}]octadeca-4,6,8-triene-13,17-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23CC4([C@H](NC5=CC=CC=C45)N2C(=O)C1(CO)SS3)N1C=C(C[C@]23SSSS[C@](CO)(N(C)C2=O)C(=O)N3C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27?,28+,29-,30+,31?/m1/s1

InChI Key

DVPMWXWNYJCZHY-LYAPFMPGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium globosum	NPAtlas	26125976

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	4.81	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	1.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	194.07 m³·mol⁻¹	ChemAxon
Polarizability	74.52 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for Chaetocochin G/H (NP0014369)

MOL for NP0014369 (Chaetocochin G/H)

3D MOL for NP0014369 (Chaetocochin G/H)

3D SDF for NP0014369 (Chaetocochin G/H)

3D-SDF for NP0014369 (Chaetocochin G/H)

PDB for NP0014369 (Chaetocochin G/H)

3D PDB for NP0014369 (Chaetocochin G/H)

SMILES for NP0014369 (Chaetocochin G/H)

INCHI for NP0014369 (Chaetocochin G/H)

Structure for NP0014369 (Chaetocochin G/H)

3D Structure for NP0014369 (Chaetocochin G/H)