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0BC : Summary
Code
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0BC
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One-letter code
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X
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Molecule name
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~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
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Systematic names
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Formula
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C21 H18 N6 O3 S
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Formal charge
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0
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Molecular weight
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434.471 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(=O)C |
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IUPAC InChI | InChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27) |
IUPAC InChI key | BCRZPXIIINLQPD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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49 (31 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-12-16
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Last modified at
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2018-01-12
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Status
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Released
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Obsoleted
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Not Assigned
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