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5BS : Summary
Code
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5BS
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One-letter code
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X
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Molecule name
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4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide
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Systematic names
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Formula
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C17 H16 N6 O3 S2
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Formal charge
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0
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Molecular weight
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416.477 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C |
SMILES
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CACTVS |
3.385 |
CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C |
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IUPAC InChI | InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21) |
IUPAC InChI key | YRDHKIFCGOZTGD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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44 (28 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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2015-09-03
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Last modified at
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2016-08-24
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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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