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Summary Geometry Related PDB entries

R3Z

Summary

Name:	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Formula:	C15 H12 N2 O5 S
Formal charge:	0
Formula weight:	332.331 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-ylmethyl]-3-hydroxythieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	1.7.6	1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-oxidanyl-thieno[3,2-d]pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc2c(c1)OCC(O2)CN4c3ccsc3C(=O)N(C4=O)O
InChI	InChI	1.03	InChI=1S/C15H12N2O5S/c18-14-13-10(5-6-23-13)16(15(19)17(14)20)7-9-8-21-11-3-1-2-4-12(11)22-9/h1-6,9,20H,7-8H2/t9-/m0/s1
InChIKey	InChI	1.03	MXQGCMQXTPTJJT-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	ON1C(=O)N(C[C@H]2COc3ccccc3O2)c4ccsc4C1=O
SMILES	CACTVS	3.385	ON1C(=O)N(C[CH]2COc3ccccc3O2)c4ccsc4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)OC[C@@H](O2)CN3c4ccsc4C(=O)N(C3=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)OCC(O2)CN3c4ccsc4C(=O)N(C3=O)O

227111

數據於2024-11-06公開中

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