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2N7 : Summary
Code ![](/pdbe/static/images/help.png)
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2N7
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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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(1aR,12bS)-8-cyclohexyl-N-(dimethylsulfamoyl)-11-methoxy-1a-{[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]oct-8-yl]carbonyl}-1,1a,2,12b-tetrahydrocyclopropa[d]indolo[2,1-a][2]benzazepine-5-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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C36 H45 N5 O5 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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659.838 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=S(=O)(N(C)C)NC(=O)c1ccc7c(c1)n6c(c2ccc(OC)cc2C5CC5(C(=O)N3C4CCC3CN(C)C4)C6)c7C8CCCCC8 |
SMILES
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CACTVS |
3.385 |
COc1ccc2c(c1)[CH]3C[C]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[CH]8CC[CH]7CN(C)C8 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1CC2CCC(C1)N2C(=O)C34CC3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc2c(c1)[C@@H]3C[C@@]3(Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)C)C(=O)N7[C@@H]8CC[C@H]7CN(C)C8 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CN1C[C@H]2CC[C@@H](C1)N2C(=O)[C@]34C[C@H]3c5cc(ccc5-c6c(c7ccc(cc7n6C4)C(=O)NS(=O)(=O)N(C)C)C8CCCCC8)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C36H45N5O5S/c1-38(2)47(44,45)37-34(42)23-10-14-28-31(16-23)40-21-36(35(43)41-24-11-12-25(41)20-39(3)19-24)18-30(36)29-17-26(46-4)13-15-27(29)33(40)32(28)22-8-6-5-7-9-22/h10,13-17,22,24-25,30H,5-9,11-12,18-21H2,1-4H3,(H,37,42)/t24-,25+,30-,36-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZTTKEBYSXUCBSE-QDFUAKMASA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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92 (47 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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2013-12-09
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Last modified at ![](/pdbe/static/images/help.png)
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2014-03-14
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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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