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ARR : Summary
Code ![](/pdbe/static/images/help.png)
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ARR
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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-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE
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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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C20 H20 Cl N3 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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369.911 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 |
10.04 |
Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sccc2)cc3 |
SMILES
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CACTVS |
3.341 |
Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)Cl |
Canonical SMILES
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CACTVS |
3.341 |
Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZZVGLDBDDYESAB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (25 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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2004-02-18
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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