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5XH : Summary
Code ![](/pdbe/static/images/help.png)
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5XH
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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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~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-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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C27 H34 N6 O2
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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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474.598 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 |
CN(C)CC=CC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)C4CCCCN(C4)C(=O)C=CCN(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)C/C=C/C(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(C)c3)nc4cccc(C)c24 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1cccc2c1n(c(n2)NC(=O)c3ccnc(c3)C)[C@@H]4CCCCN(C4)C(=O)C=CCN(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H34N6O2/c1-19-9-7-11-23-25(19)33(27(29-23)30-26(35)21-13-14-28-20(2)17-21)22-10-5-6-16-32(18-22)24(34)12-8-15-31(3)4/h7-9,11-14,17,22H,5-6,10,15-16,18H2,1-4H3,(H,29,30,35)/b12-8+/t22-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SKLAQDNYYXAFGK-QWDXWUACSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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69 (35 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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2015-12-21
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Last modified at ![](/pdbe/static/images/help.png)
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2016-07-22
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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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