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

Details

Stereochemistry ABSOLUTE
Molecular Formula C80H123N17O18S2
Molecular Weight 1675.066
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (73-87)]

SMILES

CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CNC5=C4C=CC=C5)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(O)=O

InChI

InChIKey=IJHBIDSXKGNOIL-PFRYNFICSA-N
InChI=1S/C80H123N17O18S2/c1-41(2)33-54(68(102)84-39-63(100)94-65(45(9)10)76(110)90-55(34-42(3)4)70(104)87-53(80(114)115)29-32-117-13)88-73(107)60-25-19-30-96(60)78(112)57(35-43(5)6)92-72(106)59(40-116)93-77(111)66(47(12)98)95-71(105)56(36-48-21-15-14-16-22-48)89-74(108)61-26-20-31-97(61)79(113)58(37-49-38-83-51-24-18-17-23-50(49)51)91-67(101)46(11)85-69(103)52(27-28-62(81)99)86-75(109)64(82)44(7)8/h14-18,21-24,38,41-47,52-61,64-66,83,98,116H,19-20,25-37,39-40,82H2,1-13H3,(H2,81,99)(H,84,102)(H,85,103)(H,86,109)(H,87,104)(H,88,107)(H,89,108)(H,90,110)(H,91,101)(H,92,106)(H,93,111)(H,94,100)(H,95,105)(H,114,115)/t46-,47+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,66-/m0/s1

HIDE SMILES / InChI

Approval Year