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Details

Stereochemistry ABSOLUTE
Molecular Formula C78H127N29O20S
Molecular Weight 1823.09
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [WILMS TUMOR PROTEIN (373-387)]

SMILES

CC(C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC2=CNC=N2)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O

InChI

InChIKey=COKGKDXUWDLCGU-FMYGEDEFSA-N
InChI=1S/C78H127N29O20S/c1-40(2)60(74(124)100-52(18-9-11-27-80)75(125)107-30-14-21-56(107)72(122)102-53(31-43-15-6-5-7-16-43)69(119)99-51(23-25-58(83)111)67(117)103-55(37-128)71(121)98-47(17-8-10-26-79)68(118)106-62(42(4)109)76(126)127)104-59(112)36-92-73(123)61(41(3)108)105-70(120)54(33-45-35-89-39-94-45)101-65(115)49(20-13-29-91-78(86)87)96-64(114)48(19-12-28-90-77(84)85)97-66(116)50(22-24-57(82)110)95-63(113)46(81)32-44-34-88-38-93-44/h5-7,15-16,34-35,38-42,46-56,60-62,108-109,128H,8-14,17-33,36-37,79-81H2,1-4H3,(H2,82,110)(H2,83,111)(H,88,93)(H,89,94)(H,92,123)(H,95,113)(H,96,114)(H,97,116)(H,98,121)(H,99,119)(H,100,124)(H,101,115)(H,102,122)(H,103,117)(H,104,112)(H,105,120)(H,106,118)(H,126,127)(H4,84,85,90)(H4,86,87,91)/t41-,42-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,60+,61+,62+/m1/s1

HIDE SMILES / InChI

Molecular Formula C78H127N29O20S
Molecular Weight 1823.09
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 13:20:52 GMT 2025
Edited
by admin
on Wed Apr 02 13:20:52 GMT 2025
Record UNII
BM8RL4D95C
Record Status alternative
Record Version
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Primary Definition