PRD_000010

7-AminoActinomycin

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

PRD_000010 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1UNM.

Chemical Details

Formal Charge0
Atom Count178
Chiral Atom Count10
Bond Count184
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name7-AminoActinomycin
Systematic Name (OpenEye OEToolkits)3-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
FormulaC62 H87 N13 O16
Molecular Weight1,270.432
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)=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
SMILESCACTVS3.370CC(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
SMILESOpenEye OEToolkits1.7.6Cc1c(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
Canonical SMILESCACTVS3.370 CC(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
Canonical SMILESOpenEye OEToolkits1.7.6 [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
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 FBVNDHBPWPXHDG-BEXBMYBZSA-N