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1VI : Summary
Code
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1VI
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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-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide
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Systematic names
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Formula
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C26 H25 F N4 O3 S
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Formal charge
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0
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Molecular weight
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492.565 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC |
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IUPAC InChI | InChI=1S/C26H25FN4O3S/c1-33-20-9-10-21(34-2)17(14-20)6-11-23(32)29-22-15-18(12-13-28-22)25-24(30-26(31-25)35-3)16-4-7-19(27)8-5-16/h4-5,7-10,12-15H,6,11H2,1-3H3,(H,30,31)(H,28,29,32) |
IUPAC InChI key | DXYUGELYNOLVBZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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60 (35 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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2016-12-06
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Last modified at
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2017-03-28
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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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