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Details

Stereochemistry ABSOLUTE
Molecular Formula C76H129N27O22S2
Molecular Weight 1837.135
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [WILMS TUMOR PROTEIN (385-399)]

SMILES

CC(C)C[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O

InChI

InChIKey=IKMAVPSKLKETTR-JGASRSIOSA-N
InChI=1S/C76H129N27O22S2/c1-39(2)29-50(66(116)95-49(74(124)125)19-9-12-26-79)96-68(118)52(31-42-33-86-38-89-42)98-69(119)53(32-58(108)109)99-71(121)55(35-105)100-63(113)47(21-14-28-88-76(84)85)93-70(120)54(34-104)101-67(117)51(30-41-15-5-4-6-16-41)97-62(112)44(17-7-10-24-77)91-61(111)46(20-13-27-87-75(82)83)92-64(114)48(22-23-57(81)107)94-72(122)56(37-127)102-73(123)59(40(3)106)103-65(115)45(18-8-11-25-78)90-60(110)43(80)36-126/h4-6,15-16,33,38-40,43-56,59,104-106,126-127H,7-14,17-32,34-37,77-80H2,1-3H3,(H2,81,107)(H,86,89)(H,90,110)(H,91,111)(H,92,114)(H,93,120)(H,94,122)(H,95,116)(H,96,118)(H,97,112)(H,98,119)(H,99,121)(H,100,113)(H,101,117)(H,102,123)(H,103,115)(H,108,109)(H,124,125)(H4,82,83,87)(H4,84,85,88)/t40-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,59+/m1/s1

HIDE SMILES / InChI

Molecular Formula C76H129N27O22S2
Molecular Weight 1837.135
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 12:15:02 GMT 2025
Edited
by admin
on Wed Apr 02 12:15:02 GMT 2025
Record UNII
496882EJ53
Record Status alternative
Record Version
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Primary Definition