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- BIRD-PRD_000010: 7-AminoActinomycin -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000010
StatusStatus: REF ONLY
Name7-AminoActinomycin

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BIRD information

TypePolypeptide / Antibiotic
Details
  • ACTINOMYCIN D IS A BICYCLIC PEPTIDE, A MEMBER OF THE ACTINOMYCIN FAMILY. HERE, ACTINOMYCIN D IS REPRESENTED BY THE SEQUENCE (SEQRES)
  • ACTINOMYCIN D CONSISTS OF TWO PENTAMER RINGS LINKED BY THE CHROMOPHORE (PX1) THE CHROMOPHORE PX1 IS A MODIFIED PXZ WITH C-NH2 REPLACING C-H IN POSITION 7 OF THE PHENOXAZONE RING.
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 7-AAD (PubChem, SciFinder)
  • 7-Actinomycin C1 (PubChem)
  • 7-Aminoactinomycin D (PubChem, SciFinder)
  • 7-Aminodactinomycin (PubChem, SciFinder)
  • 7-amino-AMD (PubChem)
  • Actinomycin D, 7-amino- (PubChem)
  • FLU 402 (PubChem)
  • NSC 239759 (SciFinder)
Annotation
Source
  • Semi-synthetic, :
External info
FamilyACTINOMYCIN

Actinomycin D / 8-Fluoro-Actinomycin D / Actinomycin X2 ...Actinomycin D / 8-Fluoro-Actinomycin D / Actinomycin X2 / Actinomycin Z3 / 7-AminoActinomycin / N8-Actinomycin D

Related structures
  • 2,2'-D-bis(O-Methyltyrosinyl)-actinomycin D ethyl acetate hydrate / CCDC: POHMUU / Reference
  • Actinomycin / CCDC: ZZZGQM / Reference
  • Actinomycin / CCDC: ZZZGQM01 / Reference
  • bis(Deoxyguanylyl-(3'-5')-deoxycytidine) actinomycin D hydrate / CCDC: BEJXET / Reference
  • Actinomycin D ethanol solvate hydrate / CCDC: GIDNUC / Reference
  • Actinomycin D bis(deoxyguanosine) dodecahydrate / CCDC: ACTDGU01 / PubMed / Reference
  • Actinomycin D bis(deoxyguanosine) dodecahydrate / CCDC: ACTDGU10 / PubMed / Reference
  • 7-Bromoactinomycin D bis(deoxyguanosine) undecahydrate / CCDC: BRAXGU / PubMed / Reference
  • Actinomycin C3 / CCDC: ZZZIDA / Reference
  • ACTINOMYCIN C3 / CCDC: ZZZIDA01 / Reference
  • Actinomycin C(3) / CCDC: ZZZWAI / Reference
  • Actinomycin C1 -deoxyguanosine complex / CCDC: QQQAWG / Reference
  • Actinomycin B / CCDC: ZZZJGA / Reference
  • Actinomycin X2 ethyl acetate methanol solvate / CCDC: XERQEQ / Reference

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Chemical information

Composition
Formula: C62H87N13O16 / Formula weight: 1270.432
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(=O)OC(C)C(C(=O)NC2C(C)C)NC(\O)=C3\C(=[N@H])C(=O)C(=C4Oc5c(c(N)cc(c5N=C34)C(=O)NC7C(=O)NC(C(=O)N6CCCC6C(=O)N(C)CC(=O)N(C)C(C(=O)OC7C)C(C)C)C(C)C)C)C)C(C)C
CACTVS 3.370CC(C)[CH]1NC(=O)[CH](NC(O)=C2C(=N)C(=O)C(=C3Oc4c(C)c(N)cc(C(=O)N[CH]5[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]6CCCN6C(=O)[CH](NC5=O)C(C)C)c4N=C23)C)[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]7CCCN7C1=O
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1OC3=C(C(=O)C(=N)C(=C(NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)O)C3=N2)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H]1NC(=O)[C@@H](N/C(O)=C2/C(=N)C(=O)C(=C3Oc4c(C)c(N)cc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](NC5=O)C(C)C)c4N=C23)C)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O
OpenEye OEToolkits 1.7.6[H]/N=C\1/C(=C(N[C@H]2[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]3CCCN3C(=O)[C@H](NC2=O)C(C)C)C)C)C(C)C)C)O)C4=Nc5c(cc(c(c5OC4=C(C1=O)C)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C

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InChI

InChI 1.03InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49,64,69,80H,17-22,24-25,63H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)/b54-40+,64-41-/t32-,33-,36-,37-,42+,43+,44-,45+,48-,49-/m0/s1

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InChIKey

InChI 1.03FBVNDHBPWPXHDG-BEXBMYBZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1E)-7-amino-1-(hydroxy{[(6S,9S,10R,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]amino}methylidene)-2-imino-4,6-dimethyl-3-oxo-N-[(6S,9S,10R,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-2,3-dihydro-1H-phenoxazine-9-carboxamide
OpenEye OEToolkits 1.7.63-azanyl-8-azanylidene-4,6-dimethyl-7-oxidanylidene-9-[oxidanyl-[[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]amino]methylidene]-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1-carboxamide

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PDB entries

Showing all 2 items

PDB-1unj:
Crystal structure of a 7-Aminoactinomycin D complex with non-complementary DNA

PDB-1unm:
Crystal structure of 7-Aminoactinomycin D with non-complementary DNA

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