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LQK : Summary
Code
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LQK
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One-letter code
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X
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Molecule name
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(1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide
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Systematic names
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Formula
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C26 H27 N3 O6
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Formal charge
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0
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Molecular weight
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477.509 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C(=O)N(C2=O)CC3c4cccc(c4CCN3C(=O)C5CCC5C(=O)N)OCCO |
Canonical SMILES
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CACTVS |
3.385 |
NC(=O)[C@H]1CC[C@H]1C(=O)N2CCc3c(OCCO)cccc3[C@H]2CN4C(=O)c5ccccc5C4=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)C(=O)N(C2=O)C[C@@H]3c4cccc(c4CCN3C(=O)[C@@H]5CC[C@@H]5C(=O)N)OCCO |
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IUPAC InChI | InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1 |
IUPAC InChI key | XWMQKSXJPOIISN-IOMROCGXSA-N |
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wwPDB Information |
Atom count
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62 (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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2019-08-30
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Last modified at
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2020-05-29
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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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