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TS2

Summary
Name:2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTYRYLAMINO)-5,8,19,22-TETRAOXO-1,2-DITHIA-6,9,13,18,21-PENTAAZA-CYCLOTETRACOS-23-YLCARBAMOYL]-BUTYRIC ACID
Synonyms:RING WITH GLUTATHIONE AND SPERMIDINE
Formula:C27 H47 N9 O10 S2
Formal charge:0
Formula weight:721.846 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S,2'S)-5,5'-{[(4R,23R)-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentaazacyclotetracosane-4,23-diyl]diimino}bis(2-amino-5-oxopentanoic acid) (non-preferred name)
OpenEye OEToolkits1.5.0(2S)-2-amino-5-[[(4R,23R)-4-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-5,8,19,22-tetraoxo-1,2-dithia-6,9,13,18,21-pentazacyclotetracos-23-yl]amino]-5-oxo-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(N)CCC(=O)NC1C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CSSC1
SMILES_CANONICALCACTVS3.341N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O
SMILESCACTVS3.341N[CH](CCC(=O)N[CH]1CSSC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C1CCNC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)NCC(=O)NCCCNC1)NC(=O)CC[C@@H](C(=O)O)N)NC(=O)CC[C@@H](C(=O)O)N
SMILESOpenEye OEToolkits1.5.0C1CCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNC1)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N
InChIInChI1.03InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1
InChIKeyInChI1.03LZMSXDHGHZKXJD-VJANTYMQSA-N

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PDB entries from 2024-03-27

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