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

Details

Stereochemistry ABSOLUTE
Molecular Formula C72H110N20O22S3
Molecular Weight 1703.96
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [WILMS TUMOR PROTEIN (317-331)]

SMILES

CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(O)=O

InChI

InChIKey=JNVBZXYAQRUKEH-DBPDKFGFSA-N
InChI=1S/C72H110N20O22S3/c1-37(58(100)87-47(31-40-18-20-41(95)21-19-40)70(112)91-27-10-16-52(91)66(108)79-33-55(97)81-50(35-115)65(107)88-48(71(113)114)32-54(74)96)80-64(106)51(36-116)90-61(103)44(24-29-117-3)84-62(104)46(30-39-12-5-4-6-13-39)86-67(109)53-17-11-28-92(53)69(111)45(15-9-26-78-72(76)77)85-59(101)42(14-7-8-25-73)82-60(102)43(22-23-56(98)99)83-63(105)49(34-93)89-68(110)57(75)38(2)94/h4-6,12-13,18-21,37-38,42-53,57,93-95,115-116H,7-11,14-17,22-36,73,75H2,1-3H3,(H2,74,96)(H,79,108)(H,80,106)(H,81,97)(H,82,102)(H,83,105)(H,84,104)(H,85,101)(H,86,109)(H,87,100)(H,88,107)(H,89,110)(H,90,103)(H,98,99)(H,113,114)(H4,76,77,78)/t37-,38+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1

HIDE SMILES / InChI

Approval Year