PRD_000793

ACE-AEIK-CHO ALDEHYDE (BOUND FORM)

Created: 2012-09-13
Last modified:  2013-06-03

PRD_000793 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4D8I.

Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count5
Bond Count74
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameACE-AEIK-CHO ALDEHYDE (BOUND FORM)
Systematic Name (OpenEye OEToolkits)(4S)-4-[[(2S)-2-acetamidopropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-azanyl-1-oxidanyl-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC22 H41 N5 O7
Molecular Weight487.59
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(CCCCN)CO)C(NC(=O)C(NC(=O)C(NC(=O)C)C)CCC(=O)O)C(C)CC
SMILESCACTVS3.370CC[CH](C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](C)NC(C)=O)C(=O)N[CH](CO)CCCCN
SMILESOpenEye OEToolkits1.7.6CCC(C)C(C(=O)NC(CCCCN)CO)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@H](CO)CCCCN
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C
InChIInChI1.03 InChI=1S/C22H41N5O7/c1-5-13(2)19(22(34)25-16(12-28)8-6-7-11-23)27-21(33)17(9-10-18(30)31)26-20(32)14(3)24-15(4)29/h13-14,16-17,19,28H,5-12,23H2,1-4H3,(H,24,29)(H,25,34)(H,26,32)(H,27,33)(H,30,31)/t13-,14-,16-,17-,19-/m0/s1
InChIKeyInChI1.03 UBUUTIFHSPOCIU-IXPCIPTPSA-N

Related Resource References

Resource NameReference
PubChem 78225179