PRD_002107

2-thiophenyl HEA-type inhibitor

PRD_002107 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4TRZ.

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Chemical Component Summary

Name2-thiophenyl HEA-type inhibitor
Identifiers(4S)-4-azanyl-5-[[(2S,3S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-[[(2S)-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-thiophen-2-yl-butan-2-yl]amino]-3-thiophen-2-yl-propan-2-yl]amino]pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC31 H47 N5 O8 S2
Molecular Weight681.864
TypePEPTIDE-LIKE
Isomeric SMILESCCC[C@@H](C(=O)O)NC[C@H]([C@H](Cc1cccs1)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)N)O
InChIInChI=1S/C31H47N5O8S2/c1-4-8-22(31(43)44)33-17-25(37)23(15-19-9-6-13-45-19)34-29(41)24(16-20-10-7-14-46-20)35-30(42)27(18(3)5-2)36-28(40)21(32)11-12-26(38)39/h6-7,9-10,13-14,18,21-25,27,33,37H,4-5,8,11-12,15-17,32H2,1-3H3,(H,34,41)(H,35,42)(H,36,40)(H,38,39)(H,43,44)/t18-,21-,22-,23-,24-,25+,27-/m0/s1
InChIKeyFDCIHHBJRPHRAO-DZUHKJHCSA-N
CompositionPolymer Sequences: GLU-ILE-TIH-TVA
BIRD classENZYME INHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count7
Bond Count94
Aromatic Bond Count10

Related Resource References

Resource NameReference
PubChem 91809483
ChEMBL CHEMBL3604697