PRD_000896

MM-402

Created: 2012-08-29
Last modified:  2023-11-03

PRD_000896 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4GMB.

Chemical Details

Formal Charge0
Atom Count95
Chiral Atom Count4
Bond Count96
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMM-402
Systematic Name (OpenEye OEToolkits)[azanyl-[3-[(2S,5S,8R,17R)-5-ethyl-17-methyl-17-(2-methylpropanoylamino)-3,6,9,18-tetrakis(oxidanylidene)-8-phenyl-1,4,7,10-tetrazacyclooctadec-2-yl]propylamino]methylidene]azanium
FormulaC31 H51 N8 O5
Molecular Weight615.787
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC(C(=O)NCCCCCCC(NC(=O)C(C)C)(C(=O)NC1CCCNC(=[NH2+])/N)C)c2ccccc2)CC
SMILESCACTVS3.370CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[C](C)(CCCCCCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C
SMILESOpenEye OEToolkits1.7.6CCC1C(=O)NC(C(=O)NCCCCCCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2
Canonical SMILESCACTVS3.370 CC[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@](C)(CCCCCCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H]1C(=O)N[C@@H](C(=O)NCCCCCC[C@@](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)(C)NC(=O)C(C)C)c2ccccc2
InChIInChI1.03 InChI=1S/C31H50N8O5/c1-5-22-26(41)38-24(21-14-9-8-10-15-21)28(43)34-18-12-7-6-11-17-31(4,39-25(40)20(2)3)29(44)37-23(27(42)36-22)16-13-19-35-30(32)33/h8-10,14-15,20,22-24H,5-7,11-13,16-19H2,1-4H3,(H,34,43)(H,36,42)(H,37,44)(H,38,41)(H,39,40)(H4,32,33,35)/p+1/t22-,23?,24+,31-/m1/s1
InChIKeyInChI1.03 OFICXTRETNQZCW-NGCFISIDSA-O