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L8G : Summary
Code ![](/pdbe/static/images/help.png)
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L8G
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H31 N5 O3 S2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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489.654 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC(C(=O)NC(/C=C/CCS)CC(=O)NCc3nc(C2=NC1(C)CS2)ccc3)C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)[CH]1NC(=O)[C]2(C)CSC(=N2)c3cccc(CNC(=O)C[CH](NC1=O)C=CCCS)n3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C1C(=O)NC(CC(=O)NCc2cccc(n2)C3=NC(CS3)(C(=O)N1)C)C=CCCS |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c3cccc(CNC(=O)C[C@H](NC1=O)\C=C\CCS)n3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2cccc(n2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H31N5O3S2/c1-14(2)19-20(30)26-15(7-4-5-10-32)11-18(29)24-12-16-8-6-9-17(25-16)21-28-23(3,13-33-21)22(31)27-19/h4,6-9,14-15,19,32H,5,10-13H2,1-3H3,(H,24,29)(H,26,30)(H,27,31)/b7-4+/t15-,19+,23+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PFXMQZVRILDSDW-XUFAZQDHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (33 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2014-10-23
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Last modified at ![](/pdbe/static/images/help.png)
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2015-04-03
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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