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1V7 : Summary
Code ![](/pdbe/static/images/help.png)
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1V7
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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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2-(4-bromanyl-3-oxidanyl-phenyl)-1-[(1R)-2-[2-(2-tert-butylphenoxy)ethanoylamino]-1-(3,4-dimethoxyphenyl)ethyl]-N-methyl-benzimidazole-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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C37 H39 Br N4 O6
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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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715.633 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CNC(=O)c1ccc2n([CH](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccccc1OCC(=O)NCC(c2ccc(c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)NC |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)c1ccc2n([C@@H](CNC(=O)COc3ccccc3C(C)(C)C)c4ccc(OC)c(OC)c4)c(nc2c1)c5ccc(Br)c(O)c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)c1ccccc1OCC(=O)NC[C@@H](c2ccc(c(c2)OC)OC)n3c4ccc(cc4nc3c5ccc(c(c5)O)Br)C(=O)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C37H39BrN4O6/c1-37(2,3)25-9-7-8-10-31(25)48-21-34(44)40-20-29(22-13-16-32(46-5)33(19-22)47-6)42-28-15-12-24(36(45)39-4)17-27(28)41-35(42)23-11-14-26(38)30(43)18-23/h7-19,29,43H,20-21H2,1-6H3,(H,39,45)(H,40,44)/t29-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | NVXVCMOQLYUYSD-LJAQVGFWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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87 (48 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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2022-01-24
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Last modified at ![](/pdbe/static/images/help.png)
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2022-04-22
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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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