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

Details

Stereochemistry ABSOLUTE
Molecular Formula C77H131N27O21S2
Molecular Weight 1835.162
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [WILMS TUMOR PROTEIN (435-449)]

SMILES

CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC1=CNC=N1)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI

InChIKey=KYBIXLAEQWVFTF-XVMJHDPBSA-N
InChI=1S/C77H131N27O21S2/c1-37(2)26-51(70(118)91-40(7)62(110)103-56(76(124)125)28-39(5)6)99-67(115)48(17-19-58(81)107)93-71(119)52(27-38(3)4)100-64(112)45(14-11-12-22-78)97-75(123)61(41(8)105)104-69(117)50(21-25-127-10)96-74(122)55(32-60(83)109)102-65(113)46(15-13-23-88-77(84)85)92-66(114)47(16-18-57(80)106)94-72(120)53(30-43-34-87-36-90-43)101-68(116)49(20-24-126-9)95-73(121)54(31-59(82)108)98-63(111)44(79)29-42-33-86-35-89-42/h33-41,44-56,61,105H,11-32,78-79H2,1-10H3,(H2,80,106)(H2,81,107)(H2,82,108)(H2,83,109)(H,86,89)(H,87,90)(H,91,118)(H,92,114)(H,93,119)(H,94,120)(H,95,121)(H,96,122)(H,97,123)(H,98,111)(H,99,115)(H,100,112)(H,101,116)(H,102,113)(H,103,110)(H,104,117)(H,124,125)(H4,84,85,88)/t40-,41+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1

HIDE SMILES / InChI

Molecular Formula C77H131N27O21S2
Molecular Weight 1835.162
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 16 / 16
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 13:25:10 GMT 2025
Edited
by admin
on Wed Apr 02 13:25:10 GMT 2025
Record UNII
99B3V6HW3D
Record Status alternative
Record Version
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Primary Definition