U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C75H124N22O21S
Molecular Weight 1701.987
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (17-31)]

SMILES

CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(O)=O

InChI

InChIKey=CSPHCYVTTFPPHW-AZCGJZNTSA-N
InChI=1S/C75H124N22O21S/c1-36(2)29-49(65(110)85-40(9)60(105)84-33-56(103)104)89-64(109)48(22-23-55(101)102)88-70(115)57(38(5)6)94-66(111)50(30-37(3)4)90-63(108)46(19-14-25-81-74(77)78)86-62(107)47(20-15-26-82-75(79)80)87-69(114)54-21-16-27-97(54)73(118)53(35-99)93-72(117)59(41(10)100)96-67(112)51(31-42-32-83-45-18-13-12-17-43(42)45)91-71(116)58(39(7)8)95-68(113)52(34-98)92-61(106)44(76)24-28-119-11/h12-13,17-18,32,36-41,44,46-54,57-59,83,98-100H,14-16,19-31,33-35,76H2,1-11H3,(H,84,105)(H,85,110)(H,86,107)(H,87,114)(H,88,115)(H,89,109)(H,90,108)(H,91,116)(H,92,106)(H,93,117)(H,94,111)(H,95,113)(H,96,112)(H,101,102)(H,103,104)(H4,77,78,81)(H4,79,80,82)/t40-,41+,44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1

HIDE SMILES / InChI

Approval Year