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3VF : Summary
Code ![](/pdbe/static/images/help.png)
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3VF
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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-[(2-cyanopyrimidin-4-yl)methyl]-3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-4-methoxybenzamide
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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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C24 H20 Cl2 N4 O3
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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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483.347 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 |
N#Cc1nc(ccn1)CNC(=O)c3ccc(OC)c(C(=O)C(c2cc(Cl)cc(Cl)c2)(C)C)c3 |
SMILES
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CACTVS |
3.385 |
COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(cc1C(=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C(=O)NCc3ccnc(n3)C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC(C)(c1cc(cc(c1)Cl)Cl)C(=O)c2cc(ccc2OC)C(=O)NCc3ccnc(n3)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WCQQOAFZCDVMEP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (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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2014-11-13
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Last modified at ![](/pdbe/static/images/help.png)
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2015-01-09
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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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