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6T2 : Summary
Code
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6T2
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One-letter code
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X
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Molecule name
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1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine
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Systematic names
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Formula
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C26 H29 N5 O2
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Formal charge
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0
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Molecular weight
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443.541 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4 |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N |
Canonical SMILES
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CACTVS |
3.385 |
CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N |
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IUPAC InChI | InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 |
IUPAC InChI key | DYNHJHQFHQTFTP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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62 (33 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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2016-06-17
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Last modified at
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2020-06-17
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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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