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5PS : Summary
Code 
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5PS
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One-letter code
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X
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Molecule name
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(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide
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Systematic names
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Formula
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C29 H22 F2 N4 O2
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Formal charge
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0
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Molecular weight
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496.507 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5 |
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SMILES
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CACTVS |
3.385 |
Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2 |
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SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F |
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Canonical SMILES
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CACTVS |
3.385 |
Fc1cccc(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2 |
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Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F |
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IUPAC InChI | InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m1/s1 |
IUPAC InChI key | QLYGOABRPGBQNG-HHHXNRCGSA-N |
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wwPDB Information |
Atom count
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59 (37 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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2013-07-16
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Last modified at
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2014-09-05
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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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Protein Data Bank 
