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

Details

Stereochemistry ABSOLUTE
Molecular Formula C81H127N25O23S
Molecular Weight 1851.094
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [WILMS TUMOR PROTEIN (417-431)]

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O

InChI

InChIKey=QACSJFIIEWMYAH-HERDCRIWSA-N
InChI=1S/C81H127N25O23S/c1-42(2)34-57(79(128)129)102-71(120)53(26-28-63(110)111)97-73(122)55(37-64(112)113)100-74(123)58(39-107)103-69(118)51(23-14-32-91-81(88)89)94-65(114)43(3)93-72(121)54(35-44-16-5-4-6-17-44)99-68(117)50(22-10-12-30-83)95-67(116)49(21-9-11-29-82)96-70(119)52(25-27-62(85)109)98-76(125)60(41-130)105-75(124)59(40-108)104-77(126)61-24-15-33-106(61)78(127)56(36-45-38-92-48-20-8-7-18-46(45)48)101-66(115)47(84)19-13-31-90-80(86)87/h4-8,16-18,20,38,42-43,47,49-61,92,107-108,130H,9-15,19,21-37,39-41,82-84H2,1-3H3,(H2,85,109)(H,93,121)(H,94,114)(H,95,116)(H,96,119)(H,97,122)(H,98,125)(H,99,117)(H,100,123)(H,101,115)(H,102,120)(H,103,118)(H,104,126)(H,105,124)(H,110,111)(H,112,113)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t43-,47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1

HIDE SMILES / InChI

Approval Year