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9CK : Summary
Code ![](/pdbe/static/images/help.png)
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9CK
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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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1-[(4-aminophenyl)methyl]-3-[2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-ethyl]urea
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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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C19 H22 Br N5 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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432.314 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 |
Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ccc(CNC(=O)NCC(=O)N2CCCN2c3ccccc3Br)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(c(c1)N2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)Br |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22BrN5O2/c20-16-4-1-2-5-17(16)24-10-3-11-25(24)18(26)13-23-19(27)22-12-14-6-8-15(21)9-7-14/h1-2,4-9H,3,10-13,21H2,(H2,22,23,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CDUGYVAEBXUUHW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (27 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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2017-05-07
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-25
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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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