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

Details

Stereochemistry ABSOLUTE
Molecular Formula C79H149N27O19S2
Molecular Weight 1845.328
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (197-211)]

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(C)C)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(O)=O

InChI

InChIKey=MIGVFQATVFYIJP-IJXMISBQSA-N
InChI=1S/C79H149N27O19S2/c1-42(2)37-54(71(118)103-58(41-127)74(121)104-57(40-126)73(120)99-53(77(124)125)25-13-18-34-84)100-68(115)52(27-20-36-92-79(89)90)97-70(117)55(38-43(3)4)102-76(123)62(45(7)8)106-72(119)56(39-59(86)107)101-67(114)48(22-10-15-31-81)95-64(111)47(21-9-14-30-80)94-66(113)51(26-19-35-91-78(87)88)96-65(112)49(23-11-16-32-82)98-75(122)61(44(5)6)105-69(116)50(24-12-17-33-83)93-63(110)46(85)28-29-60(108)109/h42-58,61-62,126-127H,9-41,80-85H2,1-8H3,(H2,86,107)(H,93,110)(H,94,113)(H,95,111)(H,96,112)(H,97,117)(H,98,122)(H,99,120)(H,100,115)(H,101,114)(H,102,123)(H,103,118)(H,104,121)(H,105,116)(H,106,119)(H,108,109)(H,124,125)(H4,87,88,91)(H4,89,90,92)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1

HIDE SMILES / InChI

Approval Year