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GGI : Summary
Code ![](/pdbe/static/images/help.png)
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GGI
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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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(5S,8R,18S,21R)-N-{[4-(aminomethyl)phenyl]methyl}-21-[(benzenesulfonyl)amino]-3,11,20-trioxo-2,5,8,12,19-pentaazatetracyclo[21.2.2.2~5,8~.2~13,16~]hentriaconta-1(25),13,15,23,26,28-hexaene-18-carboxamide
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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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C41 H48 N8 O6 S
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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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780.935 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 |
NCc1ccc(cc1)CNC(=O)C1NC(=O)C(NS(=O)(=O)c2ccccc2)Cc2ccc(NC(=O)CN3CCN(CCC(=O)Nc4ccc(C1)cc4)CC3)cc2 |
SMILES
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CACTVS |
3.385 |
NCc1ccc(CNC(=O)[CH]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[CH](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)S(=O)(=O)NC2Cc3ccc(cc3)NC(=O)CN4CCN(CCC(=O)Nc5ccc(cc5)CC(NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
Canonical SMILES
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CACTVS |
3.385 |
NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(NC(=O)CCN4CCN(CC4)CC(=O)Nc5ccc(C[C@@H](N[S](=O)(=O)c6ccccc6)C(=O)N2)cc5)cc3)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)S(=O)(=O)N[C@@H]2Cc3ccc(cc3)NC(=O)CN4CCN(CCC(=O)Nc5ccc(cc5)C[C@H](NC2=O)C(=O)NCc6ccc(cc6)CN)CC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C41H48N8O6S/c42-26-31-6-8-32(9-7-31)27-43-40(52)36-24-29-10-14-33(15-11-29)44-38(50)18-19-48-20-22-49(23-21-48)28-39(51)45-34-16-12-30(13-17-34)25-37(41(53)46-36)47-56(54,55)35-4-2-1-3-5-35/h1-17,36-37,47H,18-28,42H2,(H,43,52)(H,44,50)(H,45,51)(H,46,53)/t36-,37+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SQSMWNRDSJSLTQ-PQQNNWGCSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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104 (56 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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2021-12-21
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Last modified at ![](/pdbe/static/images/help.png)
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2023-02-03
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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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