NP-MRD: Showing NP-Card for Ecteinascidin 743 (NP0010270)

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Record Information

Version

2.0

Created at

2021-01-05 19:50:51 UTC

Updated at

2021-07-15 17:05:38 UTC

NP-MRD ID

NP0010270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ecteinascidin 743

Provided By

NPAtlas

Description

Ecteinascidin 743, also known as yondelis or trabectedin, belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. Ecteinascidin 743 is found in bacterium and Ecteinascidia turbinata. Ecteinascidin 743 was first documented in 2011 (PMID: 21875091). Based on a literature review very few articles have been published on ecteinascidin 743.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121313D          

 97105  0  0  0  0            999 V2000
    6.0175   -0.5325    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.5770    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -0.1322    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.3422    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.7856    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.7593   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.2857   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.1558    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -0.6236    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.2253   -1.9515 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5875    2.1172   -1.8421 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151    2.4680   -0.4935 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.1072    1.3004    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    0.2833   -0.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6832    1.0158   -0.9177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.3762   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4894   -1.0094    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.9836   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -1.7893   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.9540   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.7448   -3.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.2846   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -3.2981   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -4.3922   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -3.6246    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -2.6393    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.3422    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -0.2665    2.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1189    0.3132    2.9458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5291    1.4115    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.8223    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.6566    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.6570    2.3577 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2154    1.2743    1.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4739    2.0610    0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2198    1.6624   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.6812   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    0.2894   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.8635   -2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.4367   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    1.8434   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    2.4332   -3.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    2.0150   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.2390   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    3.2275   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5136   -0.5813    3.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    2.0079    1.9844 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5203    2.8377    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.1587    3.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1886    0.2733   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -0.9557    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    1.8129   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.3567   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    3.0763   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.6160   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    3.0740   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.5006    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.2247   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    0.3191   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -2.5870   -4.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.8928   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.8228   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -4.9154   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -5.1778   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -4.0082   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.7932    3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.5291    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.5908    4.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    2.0596    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    3.1720    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -0.4845   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.0379   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -0.2566   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    1.3261   -4.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.0795   -5.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.9843   -4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    2.8166   -5.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    3.6857   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -1.0542    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730   -0.0295    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.5848    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.0636    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.3598    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    3.6216    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    2.2489    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    3.3574    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -5.1028    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -4.7801    3.4049 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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  6 10  1  0  0  0  0
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M  END

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
    6.0175   -0.5325    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.5770    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -0.1322    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.3422    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.7856    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.7593   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.2857   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.1558    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -0.6236    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.2253   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    2.1172   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4680   -0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.3004    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    0.2833   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.0158   -0.9177 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0052    2.2390   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    3.2275   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121313D          

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 27 17  2  0  0  0  0
 44 36  1  0  0  0  0
 54 25  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  4 58  1  0  0  0  0
  7 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 16 68  1  6  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 28 75  1  1  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 34 78  1  1  0  0  0
 35 79  1  6  0  0  0
 38 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 45 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 47 90  1  1  0  0  0
 48 91  1  6  0  0  0
 49 92  1  0  0  0  0
 51 93  1  0  0  0  0
 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])[C@]21C(=O)OC([H])([H])[C@@]2([H])N3[C@@]([H])(O[H])[C@@]4([H])N(C([H])([H])[H])[C@]([H])(C5=C(C([H])=C(C(OC([H])([H])[H])=C5O[H])C([H])([H])[H])C4([H])[H])[C@]3([H])[C@@]([H])(SC1([H])[H])C1=C2C2=C(OC([H])([H])O2)C(=C1OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23+,29+,30+,36-,37-,39-/m0/s1

> <INCHI_KEY>
PKVRCIRHQMSYJX-XHKCZRNKSA-N

> <FORMULA>
C39H43N3O11S

> <MOLECULAR_WEIGHT>
761.84

> <EXACT_MASS>
761.261830391

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.57535372196733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,11S,12S,14S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
4.193910865333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.057912254304544

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.256092143041649

> <JCHEM_PKA_STRONGEST_BASIC>
7.196201624817803

> <JCHEM_POLAR_SURFACE_AREA>
168.72

> <JCHEM_REFRACTIVITY>
196.92099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,11S,12S,14S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
    6.0175   -0.5325    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.5770    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -0.1322    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.3422    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.7856    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.7593   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.2857   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.1558    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -0.6236    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.2253   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    2.1172   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4680   -0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.3004    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    0.2833   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.0158   -0.9177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.3762   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4894   -1.0094    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.9836   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -1.7893   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.9540   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.7448   -3.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.2846   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -3.2981   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -4.3922   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -3.6246    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -2.6393    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.3422    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -0.2665    2.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1189    0.3132    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.4115    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.8223    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.6566    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.6570    2.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.2743    1.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4739    2.0610    0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2198    1.6624   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.6812   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    0.2894   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.8635   -2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.4367   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    1.8434   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    2.4332   -3.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    2.0150   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.2390   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    3.2275   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    0.0245    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.6229    2.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5061   -0.1392    2.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5136   -0.5813    3.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    2.0079    1.9844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    2.8377    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.1587    3.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -4.5476    3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -4.7996    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747    0.5039    4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -0.9907    5.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -1.1165    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.3608    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886    0.2733   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -0.9557    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    1.8129   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.3567   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    3.0763   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.6160   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    3.0740   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.5006    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.2247   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    0.3191   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -2.5870   -4.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.8928   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.8228   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -4.9154   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -5.1778   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -4.0082   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.7932    3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.5291    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.5908    4.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    2.0596    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    3.1720    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -0.4845   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.0379   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -0.2566   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    1.3261   -4.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.0795   -5.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.9843   -4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    2.8166   -5.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    3.6857   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -1.0542    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730   -0.0295    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.5848    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.0636    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.3598    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    3.6216    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    2.2489    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    3.3574    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -5.1028    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -4.7801    3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 37 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 26 52  1  0
 52 53  1  0
 53 54  1  0
  8  3  2  0
 13 31  1  1
 48 33  1  0
 13  5  1  0
 34 16  1  0
 50 35  1  0
 27 17  2  0
 44 36  1  0
 54 25  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 16 68  1  6
 21 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 34 78  1  1
 35 79  1  6
 38 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 43 85  1  0
 43 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  1
 48 91  1  6
 49 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 53 96  1  0
 53 97  1  0
M  END

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       6.018  -0.533   4.155  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.858  -0.577   3.018  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.333  -0.132   1.810  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.032   0.342   1.702  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.499   0.786   0.513  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.285   0.759  -0.620  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.587   0.286  -0.518  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.112  -0.156   0.676  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.415  -0.624   0.750  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.775   1.225  -1.952  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.587   2.117  -1.842  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.215   2.468  -0.494  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.107   1.300   0.369  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.180   0.283  -0.210  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.683   1.016  -0.918  0.00  0.00           S+0
HETATM   16  C   UNK     0      -0.811   0.376  -0.060  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.489  -1.009   0.326  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.482  -1.984  -0.632  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.764  -1.789  -1.974  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.057  -1.954  -2.468  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.366  -1.745  -3.918  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.934  -2.285  -1.629  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.169  -3.298  -0.262  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.149  -4.392  -1.272  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.130  -3.625   1.034  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.120  -2.639   1.993  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.193  -1.342   1.607  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.208  -0.267   2.639  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.119   0.313   2.946  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.529   1.412   2.242  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.686   1.822   1.695  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.517   2.657   2.205  0.00  0.00           O+0
HETATM   33  N   UNK     0      -1.274   0.657   2.358  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.215   1.274   1.056  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.474   2.061   0.821  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.220   1.662  -0.396  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.181   0.681  -0.312  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.901   0.289  -1.435  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.685   0.864  -2.674  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.467   0.437  -3.880  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.724   1.843  -2.756  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.489   2.433  -3.980  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.577   2.015  -4.946  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.005   2.239  -1.650  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.025   3.228  -1.695  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.462   0.025   0.990  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.732   0.623   2.142  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.506  -0.139   2.506  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.514  -0.581   3.843  0.00  0.00           O+0
HETATM   50  N   UNK     0      -3.377   2.008   1.984  0.00  0.00           N+0
HETATM   51  C   UNK     0      -4.520   2.838   1.658  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.444  -3.159   3.233  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.635  -4.548   3.062  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.468  -4.800   1.681  0.00  0.00           O+0
HETATM   55  H   UNK     0       5.675   0.504   4.358  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.491  -0.991   5.044  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.110  -1.117   3.897  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.425   0.361   2.586  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.189   0.273  -1.419  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.838  -0.956   1.602  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.617   1.813  -2.422  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.623   0.357  -2.647  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.739   3.076  -2.389  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.736   1.616  -2.370  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.962   3.074  -0.087  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.993  -0.501   0.519  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.708  -0.225  -1.070  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.594   0.319  -0.850  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.843  -2.587  -4.458  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.430  -1.893  -4.092  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.930  -0.823  -4.299  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.129  -4.915  -1.333  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.602  -5.178  -0.979  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.195  -4.008  -2.252  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.551  -0.793   3.585  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.861  -0.529   2.900  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.133   0.591   4.046  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.404   2.060   1.150  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.288   3.172   0.704  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.666  -0.485  -1.386  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.848  -0.038  -4.643  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.252  -0.257  -3.565  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.006   1.326  -4.322  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.827   1.079  -5.452  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.518   1.984  -4.576  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.562   2.817  -5.741  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.812   3.686  -2.548  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.154  -1.054   0.871  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.573  -0.030   1.186  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.414   0.585   3.043  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.453  -1.064   1.887  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.117  -1.360   3.958  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.602   3.622   2.437  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.462   2.249   1.708  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.403   3.357   0.688  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.085  -5.103   3.688  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.667  -4.780   3.405  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   59                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   60                                                       
CONECT   10    6   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65                                                  
CONECT   13   12   14   31    5                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   34   68                                             
CONECT   17   16   18   27                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   69   70   71                                             
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23   26   54                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26   28   17                                                  
CONECT   28   27   29   33   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   13                                                  
CONECT   32   31                                                            
CONECT   33   28   34   48                                                  
CONECT   34   33   35   16   78                                             
CONECT   35   34   36   50   79                                             
CONECT   36   35   37   44                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   80                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   81   82   83                                             
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   84   85   86                                             
CONECT   44   41   45   36                                                  
CONECT   45   44   87                                                       
CONECT   46   37   47   88   89                                             
CONECT   47   46   48   50   90                                             
CONECT   48   47   49   33   91                                             
CONECT   49   48   92                                                       
CONECT   50   47   51   35                                                  
CONECT   51   50   93   94   95                                             
CONECT   52   26   53                                                       
CONECT   53   52   54   96   97                                             
CONECT   54   53   25                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   51                                                            
CONECT   94   51                                                            
CONECT   95   51                                                            
CONECT   96   53                                                            
CONECT   97   53                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  210    0
END

RDKit          3D

97105  0  0  0  0  0  0  0  0999 V2000
    6.0175   -0.5325    4.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -0.5770    3.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327   -0.1322    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    0.3422    1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    0.7856    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846    0.7593   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868    0.2857   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1115   -0.1558    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -0.6236    0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.2253   -1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    2.1172   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4680   -0.4935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    1.3004    0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1800    0.2833   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.0158   -0.9177 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.3762   -0.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4894   -1.0094    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -1.9836   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -1.7893   -1.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.9540   -2.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.7448   -3.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336   -2.2846   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -3.2981   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -4.3922   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -3.6246    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -2.6393    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.3422    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -0.2665    2.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1189    0.3132    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    1.4115    2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.8223    1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.6566    2.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742    0.6570    2.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.2743    1.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4739    2.0610    0.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2198    1.6624   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    0.6812   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    0.2894   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    0.8635   -2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    0.4367   -3.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    1.8434   -2.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    2.4332   -3.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    2.0150   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.2390   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    3.2275   -1.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    0.0245    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.6229    2.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5061   -0.1392    2.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5136   -0.5813    3.8428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    2.0079    1.9844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    2.8377    1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -3.1587    3.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -4.5476    3.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -4.7996    1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6747    0.5039    4.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -0.9907    5.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -1.1165    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.3608    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1886    0.2733   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384   -0.9557    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    1.8129   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.3567   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    3.0763   -2.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    1.6160   -2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    3.0740   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.5006    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -0.2247   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    0.3191   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -2.5870   -4.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -1.8928   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -0.8228   -4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -4.9154   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -5.1778   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -4.0082   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.7932    3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.5291    2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.5908    4.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    2.0596    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    3.1720    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -0.4845   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.0379   -4.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515   -0.2566   -3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062    1.3261   -4.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    1.0795   -5.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.9843   -4.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    2.8166   -5.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120    3.6857   -2.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543   -1.0542    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730   -0.0295    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    0.5848    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -1.0636    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -1.3598    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    3.6216    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619    2.2489    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    3.3574    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -5.1028    3.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -4.7801    3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  2  0
 44 45  1  0
 37 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 26 52  1  0
 52 53  1  0
 53 54  1  0
  8  3  2  0
 13 31  1  1
 48 33  1  0
 13  5  1  0
 34 16  1  0
 50 35  1  0
 27 17  2  0
 44 36  1  0
 54 25  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  7 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 16 68  1  6
 21 69  1  0
 21 70  1  0
 21 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 34 78  1  1
 35 79  1  6
 38 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
 43 84  1  0
 43 85  1  0
 43 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  1
 48 91  1  6
 49 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 53 96  1  0
 53 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Yondelis	MeSH
Trabectedin	MeSH
(1S,12S,26S)-5,6',12-Trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1,.0,.0,.0,.0,]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetic acid	Generator

Chemical Formula

C₃₉H₄₃N₃O₁₁S

Average Mass

761.8400 Da

Monoisotopic Mass

761.26183 Da

IUPAC Name

(1S,2R,3R,11S,12S,14S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2CCN[C@@]3(CS[C@@H]4C5C6N(C)C(CC7=CC(C)=C(OC)C(O)=C67)[C@H](O)N5C(COC3=O)C3=C4C(OC(C)=O)=C(C)C4=C3OCO4)C2=C1

InChI Identifier

InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22?,23?,29?,30?,36-,37-,39-/m0/s1

InChI Key

PKVRCIRHQMSYJX-XHKCZRNKSA-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
Bacterium; sewage; soil	NPAtlas	21875091
Ecteinascidia turbinata	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Benzodioxole
Anisole
Alkyl aryl ether
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Piperazine
1,4-diazinane
Hemiaminal
Lactone
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Acetal
Alkanolamine
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Ether
Dialkylthioether
Thioether
Polyol
Secondary amine
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.04	ALOGPS
logP	4.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	196.92 m³·mol⁻¹	ChemAxon
Polarizability	77.58 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020323

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044733

Chemspider ID

26399750

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trabectedin

METLIN ID

Not Available

PubChem Compound

372978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rath CM, Janto B, Earl J, Ahmed A, Hu FZ, Hiller L, Dahlgren M, Kreft R, Yu F, Wolff JJ, Kweon HK, Christiansen MA, Hakansson K, Williams RM, Ehrlich GD, Sherman DH: Meta-omic characterization of the marine invertebrate microbial consortium that produces the chemotherapeutic natural product ET-743. ACS Chem Biol. 2011 Nov 18;6(11):1244-56. doi: 10.1021/cb200244t. Epub 2011 Sep 20. [PubMed:21875091 ]

Showing NP-Card for Ecteinascidin 743 (NP0010270)

MOL for NP0010270 (Ecteinascidin 743)

3D MOL for NP0010270 (Ecteinascidin 743)

3D SDF for NP0010270 (Ecteinascidin 743)

3D-SDF for NP0010270 (Ecteinascidin 743)

PDB for NP0010270 (Ecteinascidin 743)

3D PDB for NP0010270 (Ecteinascidin 743)

SMILES for NP0010270 (Ecteinascidin 743)

INCHI for NP0010270 (Ecteinascidin 743)

Structure for NP0010270 (Ecteinascidin 743)

3D Structure for NP0010270 (Ecteinascidin 743)