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

Details

Stereochemistry ABSOLUTE
Molecular Formula C82H118N18O20S
Molecular Weight 1707.988
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (49-63)]

SMILES

CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]5CCCN5)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(O)=O

InChI

InChIKey=DVBBCZIALZNHIA-KVQMPETLSA-N
InChI=1S/C82H118N18O20S/c1-46(2)39-57(94-74(113)55(31-32-65(101)102)91-73(112)54(28-18-35-86-82(83)84)90-71(110)53-27-17-34-85-53)76(115)98-62(43-52-25-15-10-16-26-52)80(119)100-37-20-30-64(100)81(120)99-36-19-29-63(99)79(118)97-58(40-47(3)4)75(114)95-60(42-51-23-13-9-14-24-51)77(116)92-56(33-38-121-7)72(111)89-48(5)68(107)88-49(6)69(108)93-59(41-50-21-11-8-12-22-50)78(117)96-61(44-66(103)104)70(109)87-45-67(105)106/h8-16,21-26,46-49,53-64,85H,17-20,27-45H2,1-7H3,(H,87,109)(H,88,107)(H,89,111)(H,90,110)(H,91,112)(H,92,116)(H,93,108)(H,94,113)(H,95,114)(H,96,117)(H,97,118)(H,98,115)(H,101,102)(H,103,104)(H,105,106)(H4,83,84,86)/t48-,49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

HIDE SMILES / InChI

Approval Year