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KYL : Summary
Code
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KYL
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One-letter code
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X
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Molecule name
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(1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline
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Systematic names
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Formula
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C39 H46 N2 O6
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Formal charge
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0
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Molecular weight
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638.792 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4cc(ccc4OC)CC5c6cc(c(cc6CCN5C)OC)OC)OC)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCc2cc(c(cc2[C@H]1Cc3ccc(cc3)Oc4cc(ccc4OC)C[C@@H]5c6cc(c(cc6CCN5C)OC)OC)OC)OC |
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IUPAC InChI | InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1 |
IUPAC InChI key | UHYCXSGUNAWVBW-CZNDPXEESA-N |
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wwPDB Information |
Atom count
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93 (47 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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2022-10-28
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Last modified at
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2023-07-21
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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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