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J63 : Summary
Code
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J63
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One-letter code
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X
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Molecule name
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1-[(benzyloxy)methyl]-6-(cyclohexylmethyl)-3-hydroxy-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione
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Systematic names
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Formula
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C22 H30 N2 O4
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Formal charge
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0
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Molecular weight
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386.485 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C3C(=C(CC1CCCCC1)N(COCc2ccccc2)C(N3O)=O)C(C)C |
SMILES
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CACTVS |
3.385 |
CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C1=C(CC2CCCCC2)N(COCc3ccccc3)C(=O)N(O)C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)C1=C(N(C(=O)N(C1=O)O)COCc2ccccc2)CC3CCCCC3 |
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IUPAC InChI | InChI=1S/C22H30N2O4/c1-16(2)20-19(13-17-9-5-3-6-10-17)23(22(26)24(27)21(20)25)15-28-14-18-11-7-4-8-12-18/h4,7-8,11-12,16-17,27H,3,5-6,9-10,13-15H2,1-2H3 |
IUPAC InChI key | ROZLWEMOPMWULZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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58 (28 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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2016-11-07
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Last modified at
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2017-06-23
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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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