PRD_000925

ACE-1MH-ASP-B3L-HLX-1U8

Created: 2013-03-28
Last modified:  2013-06-12

PRD_000925 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4JJE.

Chemical Details

Formal Charge0
Atom Count118
Chiral Atom Count5
Bond Count119
Aromatic Bond Count12
Toggle HydrogenToggle Labels

Chemical Component Summary

NameACE-1MH-ASP-B3L-HLX-1U8
Systematic Name (OpenEye OEToolkits)(3S)-3-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-pyridin-3-yl-propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-methyl-hexanoyl]amino]-5-methyl-hexanoyl]amino]-5-(2,6-dimethylphenyl)carbonyloxy-4-oxidanylidene-pentanoic acid
FormulaC42 H58 N6 O12
Molecular Weight838.943
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCC(=O)C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C)Cc1cccnc1)CC(=O)O)CC(C)C)CCC(C)C)CC(=O)O)c2c(cccc2C)C
SMILESCACTVS3.370CC(C)CC[CH](NC(=O)C[CH](CC(C)C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc1cccnc1)NC(C)=O)C(=O)N[CH](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C
SMILESOpenEye OEToolkits1.7.6Cc1cccc(c1C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(CCC(C)C)NC(=O)CC(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(Cc2cccnc2)NC(=O)C)C
Canonical SMILESCACTVS3.370 CC(C)CC[C@H](NC(=O)C[C@@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cccnc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c2c(C)cccc2C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cccc(c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(C)C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cccnc2)NC(=O)C)C
InChIInChI1.03 InChI=1S/C42H58N6O12/c1-23(2)13-14-30(39(56)47-31(19-36(52)53)34(50)22-60-42(59)38-25(5)10-8-11-26(38)6)46-35(51)18-29(16-24(3)4)45-40(57)33(20-37(54)55)48-41(58)32(44-27(7)49)17-28-12-9-15-43-21-28/h8-12,15,21,23-24,29-33H,13-14,16-20,22H2,1-7H3,(H,44,49)(H,45,57)(H,46,51)(H,47,56)(H,48,58)(H,52,53)(H,54,55)
InChIKeyInChI1.03 OFWZRBAKMRNDEC-UHFFFAOYSA-N