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BFV : Summary
Code
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BFV
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One-letter code
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X
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Molecule name
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N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
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Systematic names
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Formula
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C36 H40 Cl N5 O3 S
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Formal charge
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0
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Molecular weight
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658.252 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1COCCN1CCCn5c6c(c(c4ccc(Cl)c(C#Cc2cccc(c2)CNCc3ccccc3)c4)n5)CN(CC6)S(C)(=O)=O |
SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1 |
Canonical SMILES
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CACTVS |
3.385 |
C[S](=O)(=O)N1CCc2n(CCCN3CCOCC3)nc(c2C1)c4ccc(Cl)c(c4)C#Cc5cccc(CNCc6ccccc6)c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CS(=O)(=O)N1CCc2c(c(nn2CCCN3CCOCC3)c4ccc(c(c4)C#Cc5cccc(c5)CNCc6ccccc6)Cl)C1 |
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IUPAC InChI | InChI=1S/C36H40ClN5O3S/c1-46(43,44)41-18-15-35-33(27-41)36(39-42(35)17-6-16-40-19-21-45-22-20-40)32-13-14-34(37)31(24-32)12-11-28-9-5-10-30(23-28)26-38-25-29-7-3-2-4-8-29/h2-5,7-10,13-14,23-24,38H,6,15-22,25-27H2,1H3 |
IUPAC InChI key | LIGRCXVOYJUELL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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86 (46 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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2017-08-08
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Last modified at
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2017-12-15
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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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