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Summary Geometry Related PDB entries

XMA

Summary

Name:	(-)-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
Formula:	C27 H29 Cl N4 O5 S
Formal charge:	0
Formula weight:	557.061 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one
OpenEye OEToolkits	1.5.0	(7S,8aS)-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-yl-spiro[6,8-dihydro-3H-[1,3]oxazolo[2,3-f]pyrazine-2,4'-piperidine]-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)CCN(c5ccncc5)CC6
SMILES_CANONICAL	CACTVS	3.341	COC[C@@]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
SMILES	CACTVS	3.341	COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COC[C@@]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl
SMILES	OpenEye OEToolkits	1.5.0	COCC12CN(CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl
InChI	InChI	1.03	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
InChIKey	InChI	1.03	OCCGRNQFQCNISA-MHZLTWQESA-N

218853

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