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

Details

Stereochemistry ABSOLUTE
Molecular Formula C77H120N20O24S
Molecular Weight 1741.961
Optical Activity UNSPECIFIED
Defined Stereocenters 18 / 18
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (9-23)]

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(O)=O

InChI

InChIKey=LHDVNRVMRWMWIH-CQLPGLSOSA-N
InChI=1S/C77H120N20O24S/c1-9-38(5)59(94-62(106)45(78)32-98)72(116)86-48(23-24-57(79)105)64(108)89-52(33-99)68(112)84-47(17-13-26-82-77(80)81)63(107)87-50(29-41-19-21-43(104)22-20-41)66(110)95-60(39(6)10-2)73(117)91-53(34-100)69(113)85-49(25-28-122-8)65(109)90-54(35-101)70(114)93-58(37(3)4)71(115)88-51(30-42-31-83-46-16-12-11-15-44(42)46)67(111)96-61(40(7)103)74(118)92-55(36-102)75(119)97-27-14-18-56(97)76(120)121/h11-12,15-16,19-22,31,37-40,45,47-56,58-61,83,98-104H,9-10,13-14,17-18,23-30,32-36,78H2,1-8H3,(H2,79,105)(H,84,112)(H,85,113)(H,86,116)(H,87,107)(H,88,115)(H,89,108)(H,90,109)(H,91,117)(H,92,118)(H,93,114)(H,94,106)(H,95,110)(H,96,111)(H,120,121)(H4,80,81,82)/t38-,39-,40+,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-,60-,61-/m0/s1

HIDE SMILES / InChI

Approval Year