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

Details

Stereochemistry ABSOLUTE
Molecular Formula C84H128N24O24
Molecular Weight 1858.0615
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (121-135)]

SMILES

CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(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](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O

InChI

InChIKey=CUJKDJAKQYEPDM-RXCHILPTSA-N
InChI=1S/C84H128N24O24/c1-40(2)28-53(98-77(125)60(35-65(115)116)104-73(121)54(29-41(3)4)105-81(129)66(88)42(5)6)72(120)96-51(23-17-27-92-84(89)90)69(117)95-50(22-15-16-26-85)70(118)102-58(33-63(87)112)76(124)106-61(38-109)80(128)101-57(32-47-37-91-39-94-47)75(123)97-52(24-25-62(86)111)71(119)103-59(34-64(113)114)78(126)99-55(30-45-18-11-10-12-19-45)74(122)100-56(31-46-36-93-49-21-14-13-20-48(46)49)79(127)108-68(44(9)110)82(130)107-67(43(7)8)83(131)132/h10-14,18-21,36-37,39-44,50-61,66-68,93,109-110H,15-17,22-35,38,85,88H2,1-9H3,(H2,86,111)(H2,87,112)(H,91,94)(H,95,117)(H,96,120)(H,97,123)(H,98,125)(H,99,126)(H,100,122)(H,101,128)(H,102,118)(H,103,119)(H,104,121)(H,105,129)(H,106,124)(H,107,130)(H,108,127)(H,113,114)(H,115,116)(H,131,132)(H4,89,90,92)/t44-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,67+,68+/m1/s1

HIDE SMILES / InChI

Approval Year