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Showing metabocard for Dactinomycin (HMDB0015105)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:52 UTC
HMDB IDHMDB0015105
Secondary Accession Numbers
  • HMDB15105
Metabolite Identification
Common NameDactinomycin
DescriptionDactinomycin, also known as cosmegen or actd, 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. Dactinomycin is a drug which is used for the treatment of wilms' tumor, childhood rhabdomyosarcoma, ewing's sarcoma and metastatic, nonseminomatous testicular cancer as part of a combination chemotherapy and/or multi-modality treatment regimen. Dactinomycin is in the cytotoxic antibiotic family of medications. Dactinomycin is an extremely weak basic (essentially neutral) compound (based on its pKa). Because actinomycin can bind DNA duplexes, it can also interfere with DNA replication, although other chemicals such as hydroxyurea are better suited for use in the laboratory as inhibitors of DNA synthesis. Actinomycin D does this by binding DNA at the transcription initiation complex and preventing elongation of RNA chain by RNA polymerase. It was first isolated by Selman Waksman and his co-worker H. Boyd Woodruff in 1940. Use in pregnancy may harm the baby. The wholesale cost in the developing world is about US$24.73 per 500 mcg vial.
Structure
Data?1582753259
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015105 (Dactinomycin)

  Mrv0541 04191212152D          

 92 98  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015105 (Dactinomycin)

HMDB0015105
     RDKit          3D
Dactinomycin
176182  0  0  0  0  0  0  0  0999 V2000
   -2.3114    1.7575   -7.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.3249   -6.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.8921   -5.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.8660   -6.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.4475   -5.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.4233   -6.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.8831   -7.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.0159   -5.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.4332   -4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.4033   -3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.8561   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5866   -0.3235   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.6732    0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5731    0.5100    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    1.6083    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.7367    2.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    0.7071    3.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0023    1.9978    4.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    2.1317    4.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    3.2176    3.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.4134    2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2929   -0.2505    2.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -1.5835    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -2.0185    4.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -0.7544    4.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6409   -0.4768    3.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2300   -0.4159    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6888    0.0306   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0484   -3.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.4711   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3423   -0.3400   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.7151    0.0262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4540    0.0879    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8883    3.8312    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2537    2.3797    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    2.7772    3.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551    2.4886    2.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    3.6587    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8163    3.0579    2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7124    1.5727    2.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4671    1.4039    1.5695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9392    1.5119    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1515    2.6387   -0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594    0.3201   -0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3243    0.2438   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2285   -0.7840   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8047   -2.0238    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0324   -2.2052   -0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3277   -4.3618    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9818   -2.5466    1.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8414    1.9087    4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    1.1086    5.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771    2.5658    5.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.7986    4.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319    3.3895    2.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.0936    3.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1282   -2.3559    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2801    1.2489    4.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1225   -0.1179    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4141   -0.2331    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407   -1.5114    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015105 (Dactinomycin)

  Mrv0541 04191212152D          

 92 98  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9933    7.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    6.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    7.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9933    7.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015105

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1

> <INCHI_KEY>
RJURFGZVJUQBHK-IIXSONLDSA-N

> <FORMULA>
C62H86N12O16

> <MOLECULAR_WEIGHT>
1255.417

> <EXACT_MASS>
1254.628474764

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
129.20305434085913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N9-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
-0.09688245333333306

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.098483446604181

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.516916377159324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12943168000481753

> <JCHEM_POLAR_SURFACE_AREA>
355.53999999999996

> <JCHEM_REFRACTIVITY>
326.17160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
actinomycin D

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015105 (Dactinomycin)

HMDB0015105
     RDKit          3D
Dactinomycin
176182  0  0  0  0  0  0  0  0999 V2000
   -2.3114    1.7575   -7.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    1.3249   -6.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.8921   -5.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    0.8660   -6.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.4475   -5.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.4233   -6.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.8831   -7.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.0159   -5.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -0.4332   -4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.4033   -3.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.8561   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.7152   -1.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -0.3235   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.6732    0.2917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5731    0.5100    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408    1.6083    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.7367    2.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876    0.7071    3.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0023    1.9978    4.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    2.1317    4.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    3.2176    3.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333    0.4134    2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    0.8908    1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2929   -0.2505    2.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161   -1.5835    2.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -2.0185    4.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -0.7544    4.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4215    0.2743    3.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7245    0.0243    3.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409   -0.4768    3.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    0.2819    1.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -0.4159    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    1.1373    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    0.8284   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314    1.2824   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    0.2084   -1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    1.1874   -2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   -1.1326   -1.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7692   -2.0406   -2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -2.2350   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160   -1.7204   -3.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.8726   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397   -2.8973   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -1.6142   -0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -1.7071    0.4672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0707   -3.1023    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888    0.0306   -4.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.0484   -3.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    0.4711   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.5220   -3.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753    0.1099   -2.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    0.1441   -1.9581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.3400   -1.2802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -0.7151    0.0262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4540    0.0879    1.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.0142    1.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.0282    1.8405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    1.8281    1.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6036    3.0121    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    3.8312    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    3.8262   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2537    2.3797    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054    2.7772    3.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6551    2.4886    2.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8163    3.0579    2.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015105 (Dactinomycin)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -9.336  13.090   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -9.656  14.596   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.669  12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.187  14.757   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.814  13.350   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0     -11.945  11.457   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -12.003  10.010   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -2.667  12.320   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       9.336  13.090   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0       9.656  14.596   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.187  14.757   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.814  13.350   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0      11.945  11.457   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      12.003  10.010   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.002   7.700   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   87  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
CONECT    1    7    2    6                                                  
CONECT    2    1    8    3                                                  
CONECT    3    2    5                                                       
CONECT    4   15    5    6                                                  
CONECT    5    3    4   16                                                  
CONECT    6    4    1                                                       
CONECT    7    1    9   10                                                  
CONECT    8    2   11   12                                                  
CONECT    9    7   58   13                                                  
CONECT   10    7   14   11                                                  
CONECT   11    8   10   17                                                  
CONECT   12    8                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15    4   18   19                                                  
CONECT   16    5   20   21                                                  
CONECT   17   11                                                            
CONECT   18   15   23   22                                                  
CONECT   19   15   20                                                       
CONECT   20   16   19                                                       
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   51   52                                                  
CONECT   26   24   49   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   48   43                                                  
CONECT   29   53   30   31                                                  
CONECT   30   29   32                                                       
CONECT   31   29   33   34   35                                             
CONECT   32   30   33                                                       
CONECT   33   31   32                                                       
CONECT   34   31                                                            
CONECT   35   31   47   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   39                                                       
CONECT   38   36                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   28   41   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   35                                                            
CONECT   48   28                                                            
CONECT   49   26                                                            
CONECT   50   53                                                            
CONECT   51   25                                                            
CONECT   52   25   54                                                       
CONECT   53   29   50   54                                                  
CONECT   54   52   53   56                                                  
CONECT   55   56                                                            
CONECT   56   54   55   57                                                  
CONECT   57   56                                                            
CONECT   58    9   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   86   87                                                  
CONECT   61   59   84   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   83   78                                                  
CONECT   64   88   65   66                                                  
CONECT   65   64   67                                                       
CONECT   66   64   68   69   70                                             
CONECT   67   65   68                                                       
CONECT   68   66   67                                                       
CONECT   69   66                                                            
CONECT   70   66   82   71                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71   74                                                       
CONECT   73   71                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   63   76   79                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   70                                                            
CONECT   83   63                                                            
CONECT   84   61                                                            
CONECT   85   88                                                            
CONECT   86   60                                                            
CONECT   87   60   89                                                       
CONECT   88   64   85   89                                                  
CONECT   89   87   88   91                                                  
CONECT   90   91                                                            
CONECT   91   89   90   92                                                  
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END
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3D PDB for HMDB0015105 (Dactinomycin)

COMPND    HMDB0015105
HETATM    1  C1  UNL     1      -2.311   1.758  -7.707  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.524   1.325  -6.284  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.425   0.892  -5.581  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.253   0.866  -6.157  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.801   0.447  -5.485  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.036   0.423  -6.109  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.113   0.883  -7.516  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.140  -0.016  -5.413  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.057  -0.433  -4.115  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.802  -0.403  -3.496  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.723  -0.856  -2.097  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.890  -1.715  -1.766  1.00  0.00           O  
HETATM   13  N1  UNL     1       2.587  -0.324  -1.135  1.00  0.00           N  
HETATM   14  C11 UNL     1       2.609  -0.673   0.292  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.573   0.510   1.141  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.341   1.608   0.454  1.00  0.00           O  
HETATM   17  N2  UNL     1       2.723   0.737   2.503  1.00  0.00           N  
HETATM   18  C13 UNL     1       3.888   0.707   3.370  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.002   1.998   4.156  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.743   2.132   4.984  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.108   3.218   3.288  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.133   0.413   2.615  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.071   0.891   1.397  1.00  0.00           O  
HETATM   24  N3  UNL     1       6.293  -0.251   2.968  1.00  0.00           N  
HETATM   25  C18 UNL     1       6.816  -1.583   2.703  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.302  -2.018   4.105  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.291  -0.754   4.939  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.422   0.274   3.775  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.725   0.024   3.107  1.00  0.00           C  
HETATM   30  O5  UNL     1       9.641  -0.477   3.866  1.00  0.00           O  
HETATM   31  N4  UNL     1       9.039   0.282   1.745  1.00  0.00           N  
HETATM   32  C23 UNL     1      10.230  -0.416   1.241  1.00  0.00           C  
HETATM   33  C24 UNL     1       8.348   1.137   0.866  1.00  0.00           C  
HETATM   34  C25 UNL     1       8.123   0.828  -0.524  1.00  0.00           C  
HETATM   35  O6  UNL     1       9.131   1.282  -1.274  1.00  0.00           O  
HETATM   36  N5  UNL     1       7.189   0.208  -1.349  1.00  0.00           N  
HETATM   37  C26 UNL     1       6.426   1.187  -2.238  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.787  -1.133  -1.617  1.00  0.00           C  
HETATM   39  C28 UNL     1       7.769  -2.041  -2.322  1.00  0.00           C  
HETATM   40  C29 UNL     1       9.068  -2.235  -1.563  1.00  0.00           C  
HETATM   41  C30 UNL     1       8.016  -1.720  -3.755  1.00  0.00           C  
HETATM   42  C31 UNL     1       6.038  -1.873  -0.558  1.00  0.00           C  
HETATM   43  O7  UNL     1       6.740  -2.897  -0.162  1.00  0.00           O  
HETATM   44  O8  UNL     1       4.872  -1.614  -0.052  1.00  0.00           O  
HETATM   45  C32 UNL     1       3.666  -1.707   0.467  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.071  -3.102   0.069  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.689   0.031  -4.168  1.00  0.00           C  
HETATM   48  N6  UNL     1      -0.530   0.048  -3.538  1.00  0.00           N  
HETATM   49  C35 UNL     1      -1.619   0.471  -4.199  1.00  0.00           C  
HETATM   50  C36 UNL     1      -2.893   0.522  -3.652  1.00  0.00           C  
HETATM   51  C37 UNL     1      -3.175   0.110  -2.318  1.00  0.00           C  
HETATM   52  O9  UNL     1      -4.425   0.144  -1.958  1.00  0.00           O  
HETATM   53  N7  UNL     1      -2.342  -0.340  -1.280  1.00  0.00           N  
HETATM   54  C38 UNL     1      -2.900  -0.715   0.026  1.00  0.00           C  
HETATM   55  C39 UNL     1      -2.454   0.088   1.143  1.00  0.00           C  
HETATM   56  O10 UNL     1      -1.284   0.014   1.580  1.00  0.00           O  
HETATM   57  N8  UNL     1      -3.304   1.028   1.840  1.00  0.00           N  
HETATM   58  C40 UNL     1      -4.307   1.828   1.191  1.00  0.00           C  
HETATM   59  C41 UNL     1      -3.604   3.012   0.520  1.00  0.00           C  
HETATM   60  C42 UNL     1      -2.888   3.831   1.551  1.00  0.00           C  
HETATM   61  C43 UNL     1      -4.573   3.826  -0.271  1.00  0.00           C  
HETATM   62  C44 UNL     1      -5.254   2.380   2.186  1.00  0.00           C  
HETATM   63  O11 UNL     1      -4.705   2.777   3.281  1.00  0.00           O  
HETATM   64  N9  UNL     1      -6.655   2.489   2.001  1.00  0.00           N  
HETATM   65  C45 UNL     1      -7.500   3.659   2.222  1.00  0.00           C  
HETATM   66  C46 UNL     1      -8.816   3.058   2.621  1.00  0.00           C  
HETATM   67  C47 UNL     1      -8.712   1.573   2.441  1.00  0.00           C  
HETATM   68  C48 UNL     1      -7.467   1.404   1.570  1.00  0.00           C  
HETATM   69  C49 UNL     1      -7.939   1.512   0.166  1.00  0.00           C  
HETATM   70  O12 UNL     1      -8.152   2.639  -0.364  1.00  0.00           O  
HETATM   71  N10 UNL     1      -8.159   0.320  -0.600  1.00  0.00           N  
HETATM   72  C50 UNL     1      -9.324   0.244  -1.463  1.00  0.00           C  
HETATM   73  C51 UNL     1      -7.229  -0.784  -0.524  1.00  0.00           C  
HETATM   74  C52 UNL     1      -7.805  -2.024   0.057  1.00  0.00           C  
HETATM   75  O13 UNL     1      -9.032  -2.205  -0.142  1.00  0.00           O  
HETATM   76  N11 UNL     1      -7.027  -2.948   0.791  1.00  0.00           N  
HETATM   77  C53 UNL     1      -7.328  -4.362   0.622  1.00  0.00           C  
HETATM   78  C54 UNL     1      -5.982  -2.547   1.684  1.00  0.00           C  
HETATM   79  C55 UNL     1      -6.516  -2.760   3.101  1.00  0.00           C  
HETATM   80  C56 UNL     1      -5.495  -2.366   4.132  1.00  0.00           C  
HETATM   81  C57 UNL     1      -7.773  -1.958   3.302  1.00  0.00           C  
HETATM   82  C58 UNL     1      -4.703  -3.301   1.517  1.00  0.00           C  
HETATM   83  O14 UNL     1      -4.832  -4.569   1.658  1.00  0.00           O  
HETATM   84  O15 UNL     1      -3.547  -2.725   1.253  1.00  0.00           O  
HETATM   85  C59 UNL     1      -2.810  -2.217   0.221  1.00  0.00           C  
HETATM   86  C60 UNL     1      -1.346  -2.671   0.355  1.00  0.00           C  
HETATM   87  C61 UNL     1      -3.996   0.971  -4.406  1.00  0.00           C  
HETATM   88  N12 UNL     1      -5.309   1.034  -3.861  1.00  0.00           N  
HETATM   89  C62 UNL     1      -3.772   1.359  -5.701  1.00  0.00           C  
HETATM   90  O16 UNL     1      -4.757   1.765  -6.388  1.00  0.00           O  
HETATM   91  H1  UNL     1      -3.283   1.995  -8.164  1.00  0.00           H  
HETATM   92  H2  UNL     1      -1.757   0.985  -8.247  1.00  0.00           H  
HETATM   93  H3  UNL     1      -1.668   2.665  -7.656  1.00  0.00           H  
HETATM   94  H4  UNL     1       2.581   0.118  -8.174  1.00  0.00           H  
HETATM   95  H5  UNL     1       2.736   1.824  -7.548  1.00  0.00           H  
HETATM   96  H6  UNL     1       1.114   1.192  -7.879  1.00  0.00           H  
HETATM   97  H7  UNL     1       4.084  -0.009  -5.969  1.00  0.00           H  
HETATM   98  H8  UNL     1       3.914  -0.764  -3.605  1.00  0.00           H  
HETATM   99  H9  UNL     1       3.300   0.391  -1.413  1.00  0.00           H  
HETATM  100  H10 UNL     1       1.600  -1.240   0.379  1.00  0.00           H  
HETATM  101  H11 UNL     1       1.829   1.007   3.065  1.00  0.00           H  
HETATM  102  H12 UNL     1       3.644  -0.065   4.137  1.00  0.00           H  
HETATM  103  H13 UNL     1       4.841   1.909   4.875  1.00  0.00           H  
HETATM  104  H14 UNL     1       2.326   1.109   5.186  1.00  0.00           H  
HETATM  105  H15 UNL     1       2.977   2.566   5.999  1.00  0.00           H  
HETATM  106  H16 UNL     1       2.009   2.799   4.508  1.00  0.00           H  
HETATM  107  H17 UNL     1       5.132   3.389   2.906  1.00  0.00           H  
HETATM  108  H18 UNL     1       3.901   4.094   3.963  1.00  0.00           H  
HETATM  109  H19 UNL     1       3.338   3.214   2.518  1.00  0.00           H  
HETATM  110  H20 UNL     1       6.128  -2.356   2.405  1.00  0.00           H  
HETATM  111  H21 UNL     1       7.699  -1.574   2.027  1.00  0.00           H  
HETATM  112  H22 UNL     1       8.312  -2.440   4.018  1.00  0.00           H  
HETATM  113  H23 UNL     1       6.618  -2.737   4.573  1.00  0.00           H  
HETATM  114  H24 UNL     1       6.366  -0.580   5.478  1.00  0.00           H  
HETATM  115  H25 UNL     1       8.222  -0.685   5.498  1.00  0.00           H  
HETATM  116  H26 UNL     1       7.280   1.249   4.193  1.00  0.00           H  
HETATM  117  H27 UNL     1      11.122  -0.118   1.852  1.00  0.00           H  
HETATM  118  H28 UNL     1      10.414  -0.233   0.186  1.00  0.00           H  
HETATM  119  H29 UNL     1      10.141  -1.511   1.407  1.00  0.00           H  
HETATM  120  H30 UNL     1       9.047   2.084   0.891  1.00  0.00           H  
HETATM  121  H31 UNL     1       7.496   1.580   1.449  1.00  0.00           H  
HETATM  122  H32 UNL     1       5.543   1.561  -1.734  1.00  0.00           H  
HETATM  123  H33 UNL     1       7.120   1.924  -2.669  1.00  0.00           H  
HETATM  124  H34 UNL     1       6.040   0.631  -3.137  1.00  0.00           H  
HETATM  125  H35 UNL     1       5.953  -1.087  -2.429  1.00  0.00           H  
HETATM  126  H36 UNL     1       7.330  -3.085  -2.320  1.00  0.00           H  
HETATM  127  H37 UNL     1       9.608  -3.114  -1.982  1.00  0.00           H  
HETATM  128  H38 UNL     1       8.931  -2.284  -0.486  1.00  0.00           H  
HETATM  129  H39 UNL     1       9.702  -1.356  -1.796  1.00  0.00           H  
HETATM  130  H40 UNL     1       8.972  -1.173  -3.925  1.00  0.00           H  
HETATM  131  H41 UNL     1       8.180  -2.672  -4.350  1.00  0.00           H  
HETATM  132  H42 UNL     1       7.133  -1.255  -4.191  1.00  0.00           H  
HETATM  133  H43 UNL     1       3.745  -1.872   1.597  1.00  0.00           H  
HETATM  134  H44 UNL     1       3.730  -3.872   0.517  1.00  0.00           H  
HETATM  135  H45 UNL     1       3.081  -3.200  -1.024  1.00  0.00           H  
HETATM  136  H46 UNL     1       2.071  -3.212   0.527  1.00  0.00           H  
HETATM  137  H47 UNL     1      -1.329  -0.414  -1.393  1.00  0.00           H  
HETATM  138  H48 UNL     1      -4.035  -0.546  -0.034  1.00  0.00           H  
HETATM  139  H49 UNL     1      -3.160   1.118   2.870  1.00  0.00           H  
HETATM  140  H50 UNL     1      -4.901   1.305   0.445  1.00  0.00           H  
HETATM  141  H51 UNL     1      -2.838   2.619  -0.190  1.00  0.00           H  
HETATM  142  H52 UNL     1      -2.040   4.363   1.060  1.00  0.00           H  
HETATM  143  H53 UNL     1      -3.529   4.636   1.995  1.00  0.00           H  
HETATM  144  H54 UNL     1      -2.425   3.208   2.339  1.00  0.00           H  
HETATM  145  H55 UNL     1      -5.325   4.288   0.407  1.00  0.00           H  
HETATM  146  H56 UNL     1      -4.022   4.598  -0.831  1.00  0.00           H  
HETATM  147  H57 UNL     1      -5.037   3.163  -1.030  1.00  0.00           H  
HETATM  148  H58 UNL     1      -7.609   4.294   1.328  1.00  0.00           H  
HETATM  149  H59 UNL     1      -7.066   4.318   3.027  1.00  0.00           H  
HETATM  150  H60 UNL     1      -8.948   3.240   3.727  1.00  0.00           H  
HETATM  151  H61 UNL     1      -9.642   3.505   2.024  1.00  0.00           H  
HETATM  152  H62 UNL     1      -8.565   1.010   3.368  1.00  0.00           H  
HETATM  153  H63 UNL     1      -9.606   1.240   1.876  1.00  0.00           H  
HETATM  154  H64 UNL     1      -7.024   0.403   1.727  1.00  0.00           H  
HETATM  155  H65 UNL     1     -10.275   0.187  -0.913  1.00  0.00           H  
HETATM  156  H66 UNL     1      -9.331   1.082  -2.200  1.00  0.00           H  
HETATM  157  H67 UNL     1      -9.268  -0.679  -2.089  1.00  0.00           H  
HETATM  158  H68 UNL     1      -6.294  -0.504  -0.029  1.00  0.00           H  
HETATM  159  H69 UNL     1      -6.912  -1.084  -1.570  1.00  0.00           H  
HETATM  160  H70 UNL     1      -8.424  -4.512   0.433  1.00  0.00           H  
HETATM  161  H71 UNL     1      -6.797  -4.780  -0.255  1.00  0.00           H  
HETATM  162  H72 UNL     1      -7.128  -4.933   1.551  1.00  0.00           H  
HETATM  163  H73 UNL     1      -5.710  -1.488   1.583  1.00  0.00           H  
HETATM  164  H74 UNL     1      -6.761  -3.835   3.283  1.00  0.00           H  
HETATM  165  H75 UNL     1      -5.407  -3.118   4.934  1.00  0.00           H  
HETATM  166  H76 UNL     1      -5.819  -1.412   4.593  1.00  0.00           H  
HETATM  167  H77 UNL     1      -4.541  -2.151   3.606  1.00  0.00           H  
HETATM  168  H78 UNL     1      -8.226  -1.548   2.409  1.00  0.00           H  
HETATM  169  H79 UNL     1      -8.528  -2.548   3.879  1.00  0.00           H  
HETATM  170  H80 UNL     1      -7.545  -1.074   3.967  1.00  0.00           H  
HETATM  171  H81 UNL     1      -3.128  -2.715  -0.764  1.00  0.00           H  
HETATM  172  H82 UNL     1      -1.312  -3.343   1.254  1.00  0.00           H  
HETATM  173  H83 UNL     1      -0.664  -1.835   0.448  1.00  0.00           H  
HETATM  174  H84 UNL     1      -1.058  -3.322  -0.492  1.00  0.00           H  
HETATM  175  H85 UNL     1      -5.702   1.842  -3.360  1.00  0.00           H  
HETATM  176  H86 UNL     1      -5.947   0.198  -3.967  1.00  0.00           H  
CONECT    1    2   91   92   93
CONECT    2    3    3   89
CONECT    3    4   49
CONECT    4    5
CONECT    5    6    6   47
CONECT    6    7    8
CONECT    7   94   95   96
CONECT    8    9    9   97
CONECT    9   10   98
CONECT   10   11   47   47
CONECT   11   12   12   13
CONECT   13   14   99
CONECT   14   15   45  100
CONECT   15   16   16   17
CONECT   17   18  101
CONECT   18   19   22  102
CONECT   19   20   21  103
CONECT   20  104  105  106
CONECT   21  107  108  109
CONECT   22   23   23   24
CONECT   24   25   28
CONECT   25   26  110  111
CONECT   26   27  112  113
CONECT   27   28  114  115
CONECT   28   29  116
CONECT   29   30   30   31
CONECT   31   32   33
CONECT   32  117  118  119
CONECT   33   34  120  121
CONECT   34   35   35   36
CONECT   36   37   38
CONECT   37  122  123  124
CONECT   38   39   42  125
CONECT   39   40   41  126
CONECT   40  127  128  129
CONECT   41  130  131  132
CONECT   42   43   43   44
CONECT   44   45
CONECT   45   46  133
CONECT   46  134  135  136
CONECT   47   48
CONECT   48   49   49
CONECT   49   50
CONECT   50   51   87   87
CONECT   51   52   52   53
CONECT   53   54  137
CONECT   54   55   85  138
CONECT   55   56   56   57
CONECT   57   58  139
CONECT   58   59   62  140
CONECT   59   60   61  141
CONECT   60  142  143  144
CONECT   61  145  146  147
CONECT   62   63   63   64
CONECT   64   65   68
CONECT   65   66  148  149
CONECT   66   67  150  151
CONECT   67   68  152  153
CONECT   68   69  154
CONECT   69   70   70   71
CONECT   71   72   73
CONECT   72  155  156  157
CONECT   73   74  158  159
CONECT   74   75   75   76
CONECT   76   77   78
CONECT   77  160  161  162
CONECT   78   79   82  163
CONECT   79   80   81  164
CONECT   80  165  166  167
CONECT   81  168  169  170
CONECT   82   83   83   84
CONECT   84   85
CONECT   85   86  171
CONECT   86  172  173  174
CONECT   87   88   89
CONECT   88  175  176
CONECT   89   90   90
END
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SMILES for HMDB0015105 (Dactinomycin)

[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
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INCHI for HMDB0015105 (Dactinomycin)

InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC62H86N12O16
Average Molecular Weight1255.417
Monoisotopic Molecular Weight1254.628474764
IUPAC NameN1,N9-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide
Traditional Nameactinomycin D
CAS Registry Number50-76-0
SMILES
[H][C@@]12CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)C1=C3N=C4C(OC3=C(C)C=C1)=C(C)C(=O)C(N)=C4C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@]3([H])CCCN3C(=O)[C@H](NC1=O)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O)C(C)C
InChI Identifier
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1
InChI KeyRJURFGZVJUQBHK-IIXSONLDSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolide lactam
  • Phenoxazine
  • Alpha-amino acid ester
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Carboxylic acid ester
  • Lactam
  • Lactone
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Oxacycle
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point241.5 - 243 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.02 g/LNot Available
LogP1.6Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-398.52530932474
DeepCCS[M+Na]+372.08730932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00970 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00970 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00970
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10482167
KEGG Compound IDC06770
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDactinomycin
METLIN IDNot Available
PubChem Compound457193
PDB IDNot Available
ChEBI ID27666
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sobell HM: Actinomycin and DNA transcription. Proc Natl Acad Sci U S A. 1985 Aug;82(16):5328-31. [PubMed:2410919 ]
  2. Khatua S, Nair CN, Ghosh K: Immune-mediated thrombocytopenia following dactinomycin therapy in a child with alveolar rhabdomyosarcoma: the unresolved issues. J Pediatr Hematol Oncol. 2004 Nov;26(11):777-9. [PubMed:15543019 ]
  3. Turan T, Karacay O, Tulunay G, Boran N, Koc S, Bozok S, Kose MF: Results with EMA/CO (etoposide, methotrexate, actinomycin D, cyclophosphamide, vincristine) chemotherapy in gestational trophoblastic neoplasia. Int J Gynecol Cancer. 2006 May-Jun;16(3):1432-8. [PubMed:16803542 ]
  4. Abd El-Aal HH, Habib EE, Mishrif MM: Wilms' tumor: the experience of the pediatric unit of Kasr El-Aini center of radiation oncology and nuclear medicine (NEMROCK). J Egypt Natl Canc Inst. 2005 Dec;17(4):308-14. [PubMed:17102824 ]

Transporters

Enzyme Details
1. Solute carrier family 22 member 5
General function:
Involved in ion transmembrane transporter activity
Specific function:
Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:
SLC22A5
Uniprot ID:
O76082
Molecular weight:
62751.1
References
  1. Ohashi R, Tamai I, Yabuuchi H, Nezu JI, Oku A, Sai Y, Shimane M, Tsuji A: Na(+)-dependent carnitine transport by organic cation transporter (OCTN2): its pharmacological and toxicological relevance. J Pharmacol Exp Ther. 1999 Nov;291(2):778-84. [PubMed:10525100 ]
Enzyme Details
2. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Breuninger LM, Paul S, Gaughan K, Miki T, Chan A, Aaronson SA, Kruh GD: Expression of multidrug resistance-associated protein in NIH/3T3 cells confers multidrug resistance associated with increased drug efflux and altered intracellular drug distribution. Cancer Res. 1995 Nov 15;55(22):5342-7. [PubMed:7585598 ]
Enzyme Details
3. Multidrug resistance-associated protein 6
General function:
Involved in ATP binding
Specific function:
May participate directly in the active transport of drugs into subcellular organelles or influence drug distribution indirectly. Transports glutathione conjugates as leukotriene-c4 (LTC4) and N-ethylmaleimide S-glutathione (NEM-GS)
Gene Name:
ABCC6
Uniprot ID:
O95255
Molecular weight:
164904.8
References
  1. Belinsky MG, Chen ZS, Shchaveleva I, Zeng H, Kruh GD: Characterization of the drug resistance and transport properties of multidrug resistance protein 6 (MRP6, ABCC6). Cancer Res. 2002 Nov 1;62(21):6172-7. [PubMed:12414644 ]
Enzyme Details
4. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
  2. Nagy H, Goda K, Fenyvesi F, Bacso Z, Szilasi M, Kappelmayer J, Lustyik G, Cianfriglia M, Szabo G Jr: Distinct groups of multidrug resistance modulating agents are distinguished by competition of P-glycoprotein-specific antibodies. Biochem Biophys Res Commun. 2004 Mar 19;315(4):942-9. [PubMed:14985103 ]
  3. Ambudkar SV, Lelong IH, Zhang J, Cardarelli CO, Gottesman MM, Pastan I: Partial purification and reconstitution of the human multidrug-resistance pump: characterization of the drug-stimulatable ATP hydrolysis. Proc Natl Acad Sci U S A. 1992 Sep 15;89(18):8472-6. [PubMed:1356264 ]
Enzyme Details
5. ATP-binding cassette sub-family G member 2
General function:
Involved in ATP binding
Specific function:
Xenobiotic transporter that may play an important role in the exclusion of xenobiotics from the brain. May be involved in brain-to-blood efflux. Appears to play a major role in the multidrug resistance phenotype of several cancer cell lines. When overexpressed, the transfected cells become resistant to mitoxantrone, daunorubicin and doxorubicin, display diminished intracellular accumulation of daunorubicin, and manifest an ATP- dependent increase in the efflux of rhodamine 123
Gene Name:
ABCG2
Uniprot ID:
Q9UNQ0
Molecular weight:
72313.5
References
  1. Wang X, Furukawa T, Nitanda T, Okamoto M, Sugimoto Y, Akiyama S, Baba M: Breast cancer resistance protein (BCRP/ABCG2) induces cellular resistance to HIV-1 nucleoside reverse transcriptase inhibitors. Mol Pharmacol. 2003 Jan;63(1):65-72. [PubMed:12488537 ]