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8QW : Summary
Code
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8QW
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One-letter code
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X
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Molecule name
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(2~{R})-2-(4-fluorophenyl)-~{N}-[4-[2-[(2-methoxy-4-methylsulfonyl-phenyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
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Systematic names
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Formula
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C29 H26 F N5 O4 S
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Formal charge
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0
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Molecular weight
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559.611 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[CH](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(ccc1Nc2nn3cc(ccc3n2)c4ccc(NC(=O)[C@H](C)c5ccc(F)cc5)cc4)[S](C)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](c1ccc(cc1)F)C(=O)Nc2ccc(cc2)c3ccc4nc(nn4c3)Nc5ccc(cc5OC)S(=O)(=O)C |
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IUPAC InChI | InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1 |
IUPAC InChI key | NRJKIOCCERLIDG-GOSISDBHSA-N |
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wwPDB Information |
Atom count
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66 (40 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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2017-02-27
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Last modified at
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2017-05-26
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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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