PRD_001145

BIVALIRUDIN N-terminus fragment

PRD_001145 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3VXE.

Find entries where PRD_001145 is present

Toggle HydrogenToggle Labels

Chemical Component Summary

NameBIVALIRUDIN N-terminus fragment
Identifiers(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-4-azanyl-4-oxidanylidene-2-[2-[2-[2-[2-[[(2S)-pyrrolidin-2-yl]carbonylamino]ethanoylamino]ethanoylamino]ethanoylamino]ethanoylamino]butanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoic acid
FormulaC78 H110 N18 O30
Molecular Weight1,779.811
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4
InChIInChI=1S/C78H110N18O30/c1-5-40(4)66(77(124)96-28-10-14-54(96)76(123)91-47(21-25-63(108)109)70(117)88-46(20-24-62(106)107)71(118)92-50(31-42-15-17-43(97)18-16-42)74(121)94-53(78(125)126)29-39(2)3)95-72(119)48(22-26-64(110)111)89-69(116)45(19-23-61(104)105)90-73(120)49(30-41-11-7-6-8-12-41)93-75(122)52(33-65(112)113)87-60(103)38-85-68(115)51(32-55(79)98)86-59(102)37-83-57(100)35-81-56(99)34-82-58(101)36-84-67(114)44-13-9-27-80-44/h6-8,11-12,15-18,39-40,44-54,66,80,97H,5,9-10,13-14,19-38H2,1-4H3,(H2,79,98)(H,81,99)(H,82,101)(H,83,100)(H,84,114)(H,85,115)(H,86,102)(H,87,103)(H,88,117)(H,89,116)(H,90,120)(H,91,123)(H,92,118)(H,93,122)(H,94,121)(H,95,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,125,126)/t40-,44?,45-,46-,47-,48-,49-,50-,51?,52-,53+,54-,66-/m0/s1
InChIKeyLYTDVRHYNNOJDJ-ARVQSLLTSA-N
CompositionPolymer Sequences: PRO-GLY-GLY-GLY-GLY-ASN-GLY-ASP-PHE-GLU-GLU-ILE-PRO-GLU-GLU-TYR-LEU
BIRD classTHROMBIN INHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count236
Chiral Atom Count13
Bond Count239
Aromatic Bond Count12