PRD_002394

UAW248

Created: 2020-06-08
Last modified:  2023-11-03

PRD_002394 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6XBI.

Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count5
Bond Count89
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameUAW248
Systematic Name (OpenEye OEToolkits)phenyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
FormulaC30 H45 N5 O7
Molecular Weight587.708
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](NC(=O)Oc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)C(=O)NC3CC3
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)NC(=O)C(CC(C)C)NC(=O)Oc3ccccc3
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)C(=O)NC3CC3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC2CC2)O)NC(=O)[C@H](CC(C)C)NC(=O)Oc3ccccc3
InChIInChI1.06 InChI=1S/C30H45N5O7/c1-17(2)14-23(34-28(39)24(15-18(3)4)35-30(41)42-21-8-6-5-7-9-21)27(38)33-22(16-19-12-13-31-26(19)37)25(36)29(40)32-20-10-11-20/h5-9,17-20,22-25,36H,10-16H2,1-4H3,(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t19-,22-,23-,24-,25+/m0/s1
InChIKeyInChI1.06 IGDLSQOGJIZIPE-FUBBUTDDSA-N