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CHEBI:167451 - Rac1 Inhibitor W56

ChEBI IDCHEBI:167451
ChEBI NameRac1 Inhibitor W56
Stars
Last Modified22 December 2022
SubmitterCeri
DownloadsMolfile
FormulaC74H117N19O23S
Net Charge0
Average Mass1672.927
Monoisotopic Mass1671.82904
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChIInChI=1S/C74H117N19O23S/c1-35(2)25-46(64(106)79-33-55(97)84-47(26-36(3)4)66(108)86-48(27-41-31-78-44-18-13-12-17-42(41)44)67(109)87-51(30-57(100)101)69(111)92-61(40(10)94)73(115)82-39(9)62(104)81-34-58(102)103)85-68(110)49(28-53(77)95)88-72(114)60(38(7)8)91-70(112)52-20-16-23-93(52)74(116)45(19-14-15-22-75)83-54(96)32-80-65(107)50(29-56(98)99)89-71(113)59(37(5)6)90-63(105)43(76)21-24-117-11/h12-13,17-18,31,35-40,43,45-52,59-61,78,94H,14-16,19-30,32-34,75-76H2,1-11H3,(H2,77,95)(H,79,106)(H,80,107)(H,81,104)(H,82,115)(H,83,96)(H,84,97)(H,85,110)(H,86,108)(H,87,109)(H,88,114)(H,89,113)(H,90,105)(H,91,112)(H,92,111)(H,98,99)(H,100,101)(H,102,103)/t39-,40+,43-,45-,46-,47-,48-,49-,50-,51-,52-,59-,60-,61-/m0/s1
InChIKeyIRORVMNZPUKWEX-YRMQSWGASA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 3.6.5.2 (small monomeric GTPase) inhibitor  Any EC 3.6.5.* (hydrolases acting on GTP; involved in cellular and subcellular movement) inhibitor that interferes with the action of small monomeric GTPase (EC 3.6.5.2).
ChEBI Ontology
Outgoing Relation(s)
Rac1 Inhibitor W56 (CHEBI:167451) has role EC 3.6.5.2 (small monomeric GTPase) inhibitor (CHEBI:144981)
Rac1 Inhibitor W56 (CHEBI:167451) is a polypeptide (CHEBI:15841)
IUPAC Name 
L-methionyl-L-valyl-L-alpha-aspartyl-glycyl-L-lysyl-L-prolyl-L-valyl-L-asparagyl-L-leucyl-glycyl-L-leucyl-L-tryptophyl-L-alpha-aspartyl-L-threonyl-L-alanyl-glycine
Synonym  Source
MVDGKPVNLGLWDTAGSUBMITTER
Registry NumbersSources
CAS:1095179-01-3SUBMITTER