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

Details

Stereochemistry ABSOLUTE
Molecular Formula C78H133N19O19S4
Molecular Weight 1769.267
Optical Activity UNSPECIFIED
Defined Stereocenters 17 / 17
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (209-223)]

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)[C@@H](C)CC)C(O)=O

InChI

InChIKey=JEWPJLXRCXHYGB-VDWBNOIVSA-N
InChI=1S/C78H133N19O19S4/c1-10-44(5)62(95-70(107)51(26-17-20-34-81)86-72(109)55(38-43(3)4)91-67(104)50(25-16-19-33-80)85-66(103)49(24-15-18-32-79)87-74(111)58(42-118)94-65(102)48(82)41-117)76(113)93-56(39-47-22-13-12-14-23-47)71(108)84-46(7)64(101)90-54(31-37-120-9)77(114)97-35-21-27-59(97)75(112)89-53(30-36-119-8)69(106)88-52(28-29-60(83)98)68(105)92-57(40-61(99)100)73(110)96-63(78(115)116)45(6)11-2/h12-14,22-23,43-46,48-59,62-63,117-118H,10-11,15-21,24-42,79-82H2,1-9H3,(H2,83,98)(H,84,108)(H,85,103)(H,86,109)(H,87,111)(H,88,106)(H,89,112)(H,90,101)(H,91,104)(H,92,105)(H,93,113)(H,94,102)(H,95,107)(H,96,110)(H,99,100)(H,115,116)/t44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

HIDE SMILES / InChI

Molecular Formula C78H133N19O19S4
Molecular Weight 1769.267
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 17 / 17
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 12:09:17 GMT 2025
Edited
by admin
on Wed Apr 02 12:09:17 GMT 2025
Record UNII
73VU9TMN5F
Record Status alternative
Record Version
  • Download
Related Record Type Details
Primary Definition