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

Details

Stereochemistry ABSOLUTE
Molecular Formula C85H144N26O21
Molecular Weight 1866.2145
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (457-471)]

SMILES

CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI

InChIKey=BOSMJQUVIKIKKW-KAHBOVLZSA-N
InChI=1S/C85H144N26O21/c1-42(2)32-53(86)70(119)101-57(25-27-66(113)114)74(123)102-56(20-17-31-96-85(91)92)73(122)106-59(33-43(3)4)76(125)98-49(14)69(118)105-63(38-50-21-23-52(112)24-22-50)81(130)109-61(35-45(7)8)79(128)110-64(39-51-40-93-41-97-51)77(126)99-48(13)68(117)100-54(18-15-29-94-83(87)88)72(121)107-60(34-44(5)6)78(127)103-55(19-16-30-95-84(89)90)71(120)104-58(26-28-67(115)116)75(124)108-62(36-46(9)10)80(129)111-65(82(131)132)37-47(11)12/h21-24,40-49,53-65,112H,15-20,25-39,86H2,1-14H3,(H,93,97)(H,98,125)(H,99,126)(H,100,117)(H,101,119)(H,102,123)(H,103,127)(H,104,120)(H,105,118)(H,106,122)(H,107,121)(H,108,124)(H,109,130)(H,110,128)(H,111,129)(H,113,114)(H,115,116)(H,131,132)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t48-,49-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

HIDE SMILES / InChI

Approval Year