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

Details

Stereochemistry ABSOLUTE
Molecular Formula C85H152N26O21
Molecular Weight 1874.278
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (193-207)]

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI

InChIKey=ULVPHXNPQFLLLR-DFZUZJDESA-N
InChI=1S/C85H152N26O21/c1-11-49(10)68(111-78(126)61(41-46(4)5)106-77(125)62(105-69(117)52(90)44-112)42-50-28-30-51(113)31-29-50)82(130)103-58(32-33-65(115)116)74(122)100-56(25-15-19-37-89)75(123)109-66(47(6)7)80(128)102-55(24-14-18-36-88)71(119)101-57(26-20-38-96-84(92)93)72(120)98-53(22-12-16-34-86)70(118)99-54(23-13-17-35-87)73(121)107-63(43-64(91)114)79(127)110-67(48(8)9)81(129)108-60(40-45(2)3)76(124)104-59(83(131)132)27-21-39-97-85(94)95/h28-31,45-49,52-63,66-68,112-113H,11-27,32-44,86-90H2,1-10H3,(H2,91,114)(H,98,120)(H,99,118)(H,100,122)(H,101,119)(H,102,128)(H,103,130)(H,104,124)(H,105,117)(H,106,125)(H,107,121)(H,108,129)(H,109,123)(H,110,127)(H,111,126)(H,115,116)(H,131,132)(H4,92,93,96)(H4,94,95,97)/t49-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-,68-/m0/s1

HIDE SMILES / InChI

Approval Year