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- BIRD-PRD_000007: Actinomycin X2 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000007
StatusStatus: REF ONLY
NameActinomycin X2

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BIRD information

TypePolypeptide / Antibiotic
Details
  • ACTINOMYCIN X2 IS A BICYCLIC PEPTIDE, A MEMBER OF THE ACTINOMYCIN FAMILY. HERE, ACTINOMYCIN X2 IS REPRESENTED BY THE SEQUENCE (SEQRES)
  • ACTINOMYCIN X2 CONSISTS OF TWO PENTAMER RINGS LINKED BY THE CHROMOPHORE (PXZ)
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • 1H-Pyrrolo(2,1-i)(1,4,7,10,13)oxatetraazacyclohexadecine, cyclic peptide deriv (PubChem)
  • 1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptide deriv. (SciFinder)
  • 3A-(4-oxo-L-proline)-LS-14899 (PubChem)
  • 3H-Phenoxazine, actinomycin D deriv (PubChem)
  • 3H-Phenoxazine, actinomycin D deriv. (SciFinder, SciFinder)
  • 3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N1-[hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14,17-hexaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N9-[hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo- (SciFinder)
  • 3aa-(4-oxo-l-proline)-actinomycin D (Beilstein)
  • ACTINOMYCIN (PDB)
  • Actinomycin D (PubChem)
  • Actinomycin D, 3A-(4-oxo-L-proline)- (SciFinder)
  • Actinomycin V (8CI,9CI) (SciFinder)
  • Actinomycin X2 (SciFinder, Beilstein, PubChem, ChemSpider)
  • Actinomycin-V (PubChem, ChemSpider)
  • EINECS 242-636-3 (PubChem)
  • NSC175006 (PubChem)
  • [A3-(4-oxo-L-proline)]-actinomycin-D (Beilstein)
  • actinomycin V (Norine)
  • actinomycin-V (Beilstein)
Annotation
  • Function: antibiotic / Info source: Norine
Source
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: C62H84N12O17 / Formula weight: 1269.401
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)c3ccc(c4OC5=C(C(=O)C(N)=C(C5=Nc34)C(=O)NC7C(=O)NC(C(=O)N6CC(=O)CC6C(=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)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)N[CH]5[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]6CC(=O)CN6C(=O)[CH](NC5=O)C(C)C)C4=Nc23)N)[CH](C)OC(=O)[CH](C(C)C)N(C)C(=O)CN(C)C(=O)[CH]7CCCN7C1=O
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CC(=O)CN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)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

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(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]6CC(=O)CN6C(=O)[C@H](NC5=O)C(C)C)C4=Nc23)N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)N[C@H]4[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]5CC(=O)CN5C(=O)[C@H](NC4=O)C(C)C)C)C)C(C)C)C)N)C)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/C62H84N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-33,36-37,42-45,48-49H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,36+,37+,42+,43-,44+,45-,48?,49+/m1/s1

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InChIKey

InChI 1.03GQZJMUMSSGCVFS-KSDZZSNTSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4,6-dimethyl-3-oxo-N~1~-[(6S,9S,10R,13R,18aS)-2,5,9-trimethyl-1,4,7,11,14,17-hexaoxo-6,13-di(propan-2-yl)hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~9~-[(6R,9S,10S,13S,18aR)-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]-3H-phenoxazine-1,9-dicarboxamide
OpenEye OEToolkits 1.7.62-azanyl-4,6-dimethyl-3-oxidanylidene-N1-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15,18-hexakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(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-1,9-dicarboxamide

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PDB entries

Showing all 1 items

PDB-1qfi:
SYNTHESIS AND STRUCTURE OF PROLINE RING MODIFIED ACTINOMYCINS OF X TYPE

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