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P4O : Summary
Code
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P4O
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One-letter code
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X
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Molecule name
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2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
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Systematic names
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Formula
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C21 H16 N4 O
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Formal charge
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0
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Molecular weight
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340.378 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2c1cc(nc1CCN2)c5ccnc(c3cc4ccccc4nc3)c5 |
SMILES
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CACTVS |
3.341 |
O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O |
Canonical SMILES
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CACTVS |
3.341 |
O=C1NCCc2[nH]c(cc12)c3ccnc(c3)c4cnc5ccccc5c4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc5c([nH]4)CCNC5=O |
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IUPAC InChI | InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26) |
IUPAC InChI key | OWFLADWRSCINST-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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42 (26 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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2006-12-09
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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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