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XMA : Summary
Code
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XMA
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One-letter code
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X
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Molecule name
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(-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE
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Systematic names
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Formula
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C27 H29 Cl N4 O5 S
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Formal charge
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0
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Molecular weight
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557.061 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Clc2ccc1cc(ccc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)CCN(c5ccncc5)CC6 |
SMILES
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CACTVS |
3.341 |
COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COCC12CN(CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl |
Canonical SMILES
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CACTVS |
3.341 |
COC[C@@]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COC[C@@]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl |
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IUPAC InChI | InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1 |
IUPAC InChI key | OCCGRNQFQCNISA-MHZLTWQESA-N |
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wwPDB Information |
Atom count
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67 (38 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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2001-03-12
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Last modified at
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2011-06-04
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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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