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OD1 : Summary
Code ![](/pdbe/static/images/help.png)
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OD1
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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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4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-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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C17 H17 N3 O2 S2
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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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359.466 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 |
c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C(=O)N)s3 |
SMILES
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CACTVS |
3.385 |
NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCCN |
Canonical SMILES
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CACTVS |
3.385 |
NCCCNC(=O)c1sc(cc1)c2cccc3sc(cc23)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NCCCN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H17N3O2S2/c18-7-2-8-20-17(22)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)16(19)21/h1,3-6,9H,2,7-8,18H2,(H2,19,21)(H,20,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FMTKEOGINPLCJD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (24 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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2019-06-20
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Last modified at ![](/pdbe/static/images/help.png)
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2019-07-19
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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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