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

Details

Stereochemistry ABSOLUTE
Molecular Formula C87H136N18O20S
Molecular Weight 1786.184
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [PRAME (45-59)]

SMILES

CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(O)=O

InChI

InChIKey=VUWRQGUOGSOAQB-UDANLJNJSA-N
InChI=1S/C87H136N18O20S/c1-48(2)41-56(88)72(110)93-58(31-33-70(106)107)75(113)97-61(42-49(3)4)78(116)101-65(45-52(9)10)83(121)103-37-20-28-67(103)81(119)96-57(27-19-36-91-87(89)90)74(112)94-59(32-34-71(108)109)76(114)98-62(43-50(5)6)79(117)102-66(47-55-25-17-14-18-26-55)84(122)105-39-22-30-69(105)85(123)104-38-21-29-68(104)82(120)100-63(44-51(7)8)77(115)99-64(46-54-23-15-13-16-24-54)80(118)95-60(35-40-126-12)73(111)92-53(11)86(124)125/h13-18,23-26,48-53,56-69H,19-22,27-47,88H2,1-12H3,(H,92,111)(H,93,110)(H,94,112)(H,95,118)(H,96,119)(H,97,113)(H,98,114)(H,99,115)(H,100,120)(H,101,116)(H,102,117)(H,106,107)(H,108,109)(H,124,125)(H4,89,90,91)/t53-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1

HIDE SMILES / InChI

Approval Year