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FS8 : Summary
Code
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FS8
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One-letter code
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X
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Molecule name
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N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
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Systematic names
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Formula
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C31 H27 F N2 O5
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Formal charge
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0
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Molecular weight
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526.555 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5 |
SMILES
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CACTVS |
3.370 |
OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OCC(CO)O |
Canonical SMILES
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CACTVS |
3.370 |
OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OC[C@@H](CO)O |
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IUPAC InChI | InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1 |
IUPAC InChI key | ZPBRNNLSMHDHFY-XMMPIXPASA-N |
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wwPDB Information |
Atom count
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66 (39 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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2011-12-14
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Last modified at
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2012-11-30
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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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