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Summary Geometry Related PDB entries

M0V

Summary

Name:	7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C14 H21 N5 O4
Formal charge:	0
Formula weight:	323.348 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits	2.0.7	1,3-dimethyl-7-[(2~{S})-3-morpholin-4-yl-2-oxidanyl-propyl]purine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
InChI	InChI	1.03	InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1
InChIKey	InChI	1.03	MPDQZYFYTXUHCN-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CCOCC3)c2C1=O
SMILES	CACTVS	3.385	CN1C(=O)N(C)c2ncn(C[CH](O)CN3CCOCC3)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C1=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN1c2c(n(cn2)CC(CN3CCOCC3)O)C(=O)N(C1=O)C

222415

건을2024-07-10부터공개중

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