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0G2 : Summary
Code 
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0G2
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One-letter code 
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X
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Molecule name 
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3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
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Systematic names 
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Formula 
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C24 H23 N3 O S
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Formal charge 
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0
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Molecular weight 
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401.524 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5 |
SMILES
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CACTVS |
3.370 |
CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O |
Canonical SMILES
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CACTVS |
3.370 |
CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)c5ccccc5)n[nH]3)O |
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IUPAC InChI  | InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27) |
IUPAC InChI key  | YBKODNZGBUDZRA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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52 (29 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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2012-01-05
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Last modified at 
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2012-04-27
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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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