PRD_000011

N8-Actinomycin D

Created:2012-02-01
Last modified:  2023-11-03

PRD_000011 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 209D.

Chemical Details

Formal Charge0
Atom Count175
Chiral Atom Count10
Bond Count181
Aromatic Bond Count16
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN8-Actinomycin D
Systematic Name (OpenEye OEToolkits)8-azanyl-4,6-dimethyl-7-oxidanylidene-N1,N9-bis[(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]pyrido[4,3-b][1,4]benzoxazine-1,9-dicarboxamide
FormulaC61 H85 N13 O16
Molecular Weight1,256.405
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2N1CCCC1C(=O)N(C)CC(=O)N(C)C(C(=O)OC(C)C(C(=O)NC2C(C)C)NC(=O)c4ncc(c3OC5=C(C(=O)C(N)=C(C5=Nc34)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
SMILESCACTVS3.370CC(C)[CH]1NC(=O)[CH](NC(=O)c2ncc(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]6CCCN6C(=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
SMILESOpenEye OEToolkits1.7.6Cc1cnc(c2c1OC3=C(C(=O)C(=C(C3=N2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=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
Canonical SMILESCACTVS3.370 CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)c2ncc(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]6CCCN6C(=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
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cnc(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]5CCCN5C(=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
InChIInChI1.03 InChI=1S/C61H85N13O16/c1-26(2)40-58(84)73-21-17-19-34(73)56(82)69(13)24-36(75)71(15)47(28(5)6)60(86)88-32(11)42(53(79)65-40)67-52(78)38-39(62)49(77)31(10)51-44(38)64-45-46(63-23-30(9)50(45)90-51)55(81)68-43-33(12)89-61(87)48(29(7)8)72(16)37(76)25-70(14)57(83)35-20-18-22-74(35)59(85)41(27(3)4)66-54(43)80/h23,26-29,32-35,40-43,47-48H,17-22,24-25,62H2,1-16H3,(H,65,79)(H,66,80)(H,67,78)(H,68,81)/t32-,33-,34-,35-,40-,41+,42+,43+,47-,48-/m1/s1
InChIKeyInChI1.03 DVAQENANCBGZCP-QPIXHXGJSA-N

Related Resource References

Resource NameReference
PubChem 5288128