NP-MRD: Showing NP-Card for FR901228 (NP0022227)

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Record Information

Version

1.0

Created at

2021-01-06 07:26:36 UTC

Updated at

2021-07-15 17:38:28 UTC

NP-MRD ID

NP0022227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR901228

Provided By

NPAtlas

Description

Romidepsin is a drug which is used for the treatment of cutaneous t-cell lymphoma (ctcl) or/and peripheral t-cell lymphoma (ptcl) in patients who have received at least one prior systemic therapy. These indications are based on response rate. Clinical benefit such as improvement in overall survival has not been demonstrated. . FR901228 is found in Chromobacterium. It was first documented in 1994 (PMID: 7513682). Based on a literature review very few articles have been published on Romidepsin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105213D          

 72 73  0  0  0  0            999 V2000
    1.7535    4.9325   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.8132   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    2.9746    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
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 23 62  1  0
 26 63  1  0
 30 64  1  6
 31 65  1  6
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
M  END


  Mrv1652306242105213D          

 72 73  0  0  0  0            999 V2000
    1.7535    4.9325   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.8132   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    2.9746    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    3.1941    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.5088    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    3.1321    2.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    1.1294    1.5465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2885    0.4331    2.7430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7401    0.5821    4.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.3228    4.6947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.5971    3.5447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9208   -2.6769    2.3294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5736   -3.7784    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -3.7113    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -2.4430   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8903   -2.1912   -1.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8373   -0.7968   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -0.5124   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.2945   -1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.1950   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8472    0.5205   -1.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1563    0.4394   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.3799   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    1.1098    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    1.9929    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    1.0795    1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.4114   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.6714    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.9498    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.4320   -0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5726   -0.8348   -1.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0476    0.4139   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.5178   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5734    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.9428    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.3318    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    5.5170   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    4.5600   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    5.5822   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    3.7262   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    4.0638    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.6202    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.8778    3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -0.6364    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.5692    4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -2.4892    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -2.9489    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.7006    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -4.8052    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -4.5869   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.6257    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -2.8629   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.5911   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.2885   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.8610   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.5545   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -0.2328   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    1.4551   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    0.0692    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -0.0145   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.4229   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.2616   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    1.0176    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.0372   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.4764   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    0.1454   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.2150   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.7394   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -2.3546   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.7414   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -1.8334   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    0.1794    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35  3  1  0  0  0  0
 26  7  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  4 41  1  0  0  0  0
  7 42  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  1  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  1  0  0  0
 21 56  1  6  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 26 63  1  0  0  0  0
 30 64  1  6  0  0  0
 31 65  1  6  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1\C(=C(\[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[C@]2([H])\C([H])=C([H])/C([H])([H])C([H])([H])SSC([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19-,20+/m1/s1

> <INCHI_KEY>
OHRURASPPZQGQM-QDBHDZETSA-N

> <FORMULA>
C24H36N4O6S2

> <MOLECULAR_WEIGHT>
540.69

> <EXACT_MASS>
540.207627243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11110143395079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7Z,10S,16Z,21R)-7-ethylidene-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0779514013333338

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.220914134505366

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.671197662764742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.542108062255313

> <JCHEM_POLAR_SURFACE_AREA>
142.70000000000002

> <JCHEM_REFRACTIVITY>
142.08560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7Z,10S,16Z,21R)-7-ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    1.7535    4.9325   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.8132   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778    2.9746    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    3.1941    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.5088    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    3.1321    2.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    1.1294    1.5465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2885    0.4331    2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.5821    4.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.3228    4.6947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.5971    3.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -2.6769    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -3.7784    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -3.7113    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -2.4430   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8903   -2.1912   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -0.7968   -1.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -0.5124   -2.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.2945   -1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.1950   -0.5861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8472    0.5205   -1.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1563    0.4394   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.3799   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    1.1098    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594    1.9929    0.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    1.0795    1.6588 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.4114   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -1.6714    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.9498    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.4320   -0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5726   -0.8348   -1.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0476    0.4139   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.5178   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5734    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.9428    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.3318    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    5.5170   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    4.5600   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    5.5822   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    3.7262   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    4.0638    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.6202    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.8778    3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -0.6364    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.5692    4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -2.4892    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -2.9489    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.7006    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -4.8052    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -4.5869   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.6257    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -2.8629   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.5911   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    1.2885   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -0.8610   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6653    1.5545   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -0.2328   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    1.4551   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    0.0692    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -0.0145   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.4229   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.2616   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    1.0176    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.0372   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.4764   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    0.1454   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.2150   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.7394   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -2.3546   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.7414   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -1.8334   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    0.1794    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 26  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
 11 45  1  0
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 15 51  1  1
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 16 53  1  0
 19 54  1  0
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 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 30 64  1  6
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 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.754   4.933  -1.400  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.611   3.813  -0.913  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.178   2.975   0.058  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.907   3.194   0.586  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.147   2.509   1.545  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.195   3.132   2.628  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.363   1.129   1.547  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.289   0.433   2.743  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.740   0.582   4.233  0.00  0.00           S+0
HETATM   10  S   UNK     0      -1.554  -1.323   4.695  0.00  0.00           S+0
HETATM   11  C   UNK     0      -0.985  -2.597   3.545  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.921  -2.677   2.329  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.574  -3.778   1.442  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.937  -3.711   0.302  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.309  -2.443  -0.148  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.890  -2.191  -1.547  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.837  -0.797  -1.970  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.132  -0.512  -2.993  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.495   0.295  -1.357  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.723   0.195  -0.586  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.847   0.521  -1.555  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.156   0.439  -0.831  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.803  -0.380  -2.759  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.729   1.110   0.580  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.659   1.993   0.576  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.815   1.079   1.659  0.00  0.00           N+0
HETATM   27  O   UNK     0       1.048  -2.411  -0.098  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.054  -1.671   0.352  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.724  -1.950   1.413  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.512  -0.432  -0.334  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.573  -0.835  -1.330  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.048   0.414  -2.038  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.750  -1.518  -0.702  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.955   0.573   0.618  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.152   1.943   0.431  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.390   2.332   0.624  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.252   5.517  -2.163  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.799   4.560  -1.821  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.537   5.582  -0.503  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.584   3.726  -1.371  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.375   4.064   0.214  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.003   0.620   0.642  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.271   0.878   3.001  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.483  -0.636   2.521  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.032  -3.569   4.116  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.069  -2.489   3.249  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.919  -2.949   2.804  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.110  -1.701   1.899  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.870  -4.805   1.739  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.840  -4.587  -0.365  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.743  -1.626   0.453  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.333  -2.863  -2.231  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.947  -2.591  -1.560  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.115   1.289  -1.429  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.880  -0.861  -0.303  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.665   1.555  -1.921  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.841  -0.233  -1.395  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.578   1.455  -0.745  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.018   0.069   0.209  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.583  -0.015  -3.484  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.042  -1.423  -2.553  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.844  -0.262  -3.299  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.163   1.018   2.655  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.687   0.037  -0.902  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.078  -1.476  -2.082  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.278   0.145  -3.091  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.286   1.215  -1.975  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.987   0.739  -1.527  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.494  -2.355  -0.051  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.323  -0.741  -0.126  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.431  -1.833  -1.540  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.158   0.179   1.591  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26   42                                             
CONECT    8    7    9   43   44                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   14   49                                                  
CONECT   14   13   15   50                                                  
CONECT   15   14   16   27   51                                             
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   54                                                  
CONECT   20   19   21   24   55                                             
CONECT   21   20   22   23   56                                             
CONECT   22   21   57   58   59                                             
CONECT   23   21   60   61   62                                             
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    7   63                                                  
CONECT   27   15   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34   64                                             
CONECT   31   30   32   33   65                                             
CONECT   32   31   66   67   68                                             
CONECT   33   31   69   70   71                                             
CONECT   34   30   35   72                                                  
CONECT   35   34   36    3                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
    1.7535    4.9325   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    3.8132   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9069    3.1941    0.5856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    2.5088    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    3.1321    2.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    1.1294    1.5465 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2885    0.4331    2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    0.5821    4.2327 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -1.3228    4.6947 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -2.5971    3.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -2.6769    2.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -3.7784    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366   -3.7113    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -2.4430   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8903   -2.1912   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8472    0.5205   -1.5554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1563    0.4394   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029   -0.3799   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7243   -1.9498    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.4320   -0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5726   -0.8348   -1.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0476    0.4139   -2.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -1.5178   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5734    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.9428    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3902    2.3318    0.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    5.5170   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992    4.5600   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    5.5822   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    3.7262   -1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    4.0638    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    0.6202    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.8778    3.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -0.6364    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -3.5692    4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -2.4892    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -2.9489    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.7006    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -4.8052    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402   -4.5869   -0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9470   -2.5911   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6653    1.5545   -1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -0.2328   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    1.4551   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177    0.0692    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -0.0145   -3.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.4229   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441   -0.2616   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    1.0176    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.0372   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -1.4764   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    0.1454   -3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    1.2150   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    0.7394   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -2.3546   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.7414   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -1.8334   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576    0.1794    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 15 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35  3  1  0
 26  7  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  4 41  1  0
  7 42  1  6
  8 43  1  0
  8 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  1
 16 52  1  0
 16 53  1  0
 19 54  1  0
 20 55  1  1
 21 56  1  6
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
 26 63  1  0
 30 64  1  6
 31 65  1  6
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Astella pharma brand OF romidepsin	MeSH
Istodax	MeSH
Romidepsin	MeSH

Chemical Formula

C₂₄H₃₆N₄O₆S₂

Average Mass

540.6900 Da

Monoisotopic Mass

540.20763 Da

IUPAC Name

(1S,4S,7Z,10S,16Z,21R)-7-ethylidene-4,21-bis(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

Traditional Name

(1S,4S,7Z,10S,16Z,21R)-7-ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

CAS Registry Number

Not Available

SMILES

C\C=C1/NC(=O)[C@H]2CSSCC\C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19-,20+/m1/s1

InChI Key

OHRURASPPZQGQM-QDBHDZETSA-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
Chromobacterium	NPAtlas	7513682

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Organic disulfide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.95	ALOGPS
logP	1.08	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.67	ChemAxon
pKa (Strongest Basic)	-0.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.09 m³·mol⁻¹	ChemAxon
Polarizability	55.11 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA016792

HMDB ID

Not Available

DrugBank ID

DB06176

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28499157

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Romidepsin

METLIN ID

Not Available

PubChem Compound

57515973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ueda H, Nakajima H, Hori Y, Fujita T, Nishimura M, Goto T, Okuhara M: FR901228, a novel antitumor bicyclic depsipeptide produced by Chromobacterium violaceum No. 968. I. Taxonomy, fermentation, isolation, physico-chemical and biological properties, and antitumor activity. J Antibiot (Tokyo). 1994 Mar;47(3):301-10. doi: 10.7164/antibiotics.47.301. [PubMed:7513682 ]

Showing NP-Card for FR901228 (NP0022227)

MOL for NP0022227 (FR901228)

3D MOL for NP0022227 (FR901228)

3D SDF for NP0022227 (FR901228)

3D-SDF for NP0022227 (FR901228)

PDB for NP0022227 (FR901228)

3D PDB for NP0022227 (FR901228)

SMILES for NP0022227 (FR901228)

INCHI for NP0022227 (FR901228)

Structure for NP0022227 (FR901228)

3D Structure for NP0022227 (FR901228)