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

Details

Stereochemistry ABSOLUTE
Molecular Formula C83H134N26O24
Molecular Weight 1880.1119
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (117-131)]

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI

InChIKey=FCDDZUQQWUPNQN-SNBLDYPMSA-N
InChI=1S/C83H134N26O24/c1-40(2)28-54(101-70(120)49(18-11-13-25-84)96-68(118)47(86)31-44-36-94-48-17-10-9-16-46(44)48)75(125)100-53(22-24-63(88)112)73(123)109-67(43(7)8)81(131)106-56(30-42(5)6)76(126)105-59(34-65(114)115)79(129)102-55(29-41(3)4)74(124)98-51(20-15-27-93-83(90)91)69(119)97-50(19-12-14-26-85)71(121)104-58(33-64(89)113)78(128)108-61(38-110)80(130)103-57(32-45-37-92-39-95-45)77(127)99-52(21-23-62(87)111)72(122)107-60(82(132)133)35-66(116)117/h9-10,16-17,36-37,39-43,47,49-61,67,94,110H,11-15,18-35,38,84-86H2,1-8H3,(H2,87,111)(H2,88,112)(H2,89,113)(H,92,95)(H,96,118)(H,97,119)(H,98,124)(H,99,127)(H,100,125)(H,101,120)(H,102,129)(H,103,130)(H,104,121)(H,105,126)(H,106,131)(H,107,122)(H,108,128)(H,109,123)(H,114,115)(H,116,117)(H,132,133)(H4,90,91,93)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,67-/m0/s1

HIDE SMILES / InChI

Approval Year