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TS2 : Summary
Code
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TS2
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One-letter code
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X
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Molecule name
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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
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Synonyms
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RING WITH GLUTATHIONE AND SPERMIDINE
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Systematic names
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Formula
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C27 H47 N9 O10 S2
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Formal charge
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0
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Molecular weight
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721.846 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(N)CCC(=O)NC1C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CSSC1 |
SMILES
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CACTVS |
3.341 |
N[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
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OpenEye OEToolkits |
1.5.0 |
C1CCNC(=O)CNC(=O)C(CSSCC(C(=O)NCC(=O)NCCCNC1)NC(=O)CCC(C(=O)O)N)NC(=O)CCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[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 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C1CCNC(=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 |
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IUPAC InChI | InChI=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 |
IUPAC InChI key | LZMSXDHGHZKXJD-VJANTYMQSA-N |
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wwPDB Information |
Atom count
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95 (48 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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