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ABO : Summary
Code
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ABO
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One-letter code
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X
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Molecule name
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4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL
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Systematic names
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Formula
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C21 H16 N4 O2
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Formal charge
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0
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Molecular weight
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356.377 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Oc5ccc(c1ccc2c(c1)nnc2c3nc4ccccc4n3)cc5OC |
SMILES
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CACTVS |
3.341 |
COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4 |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc(ccc1O)c2ccc3c([nH]nc3c4[nH]c5ccccc5n4)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1cc(ccc1O)c2ccc3c(c2)[nH]nc3c4[nH]c5ccccc5n4 |
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IUPAC InChI | InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25) |
IUPAC InChI key | GYPHGCGOSZJXOT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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43 (27 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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2005-10-10
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Last modified at
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2011-06-04
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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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