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

Details

Stereochemistry ABSOLUTE
Molecular Formula C88H138N30O20S
Molecular Weight 1968.291
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [WILMS TUMOR PROTEIN (333-347)]

SMILES

CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC4=CNC=N4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CNC=N5)C(O)=O

InChI

InChIKey=JGMUVGMWGVRGQR-AXAUXKQFSA-N
InChI=1S/C88H138N30O20S/c1-48(2)33-62(78(129)108-60(25-26-71(92)122)76(127)109-61(27-32-139-5)77(128)114-67(38-53-41-98-46-103-53)83(134)118-69(43-119)84(135)107-59(20-14-31-101-88(95)96)73(124)105-58(19-10-12-29-90)75(126)116-68(86(137)138)39-54-42-99-47-104-54)112-82(133)66(37-52-40-97-45-102-52)115-85(136)70(44-120)117-79(130)63(34-49(3)4)111-74(125)57(18-9-11-28-89)106-80(131)65(35-50-15-7-6-8-16-50)113-81(132)64(36-51-21-23-55(121)24-22-51)110-72(123)56(91)17-13-30-100-87(93)94/h6-8,15-16,21-24,40-42,45-49,56-70,119-121H,9-14,17-20,25-39,43-44,89-91H2,1-5H3,(H2,92,122)(H,97,102)(H,98,103)(H,99,104)(H,105,124)(H,106,131)(H,107,135)(H,108,129)(H,109,127)(H,110,123)(H,111,125)(H,112,133)(H,113,132)(H,114,128)(H,115,136)(H,116,126)(H,117,130)(H,118,134)(H,137,138)(H4,93,94,100)(H4,95,96,101)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

HIDE SMILES / InChI

Approval Year