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Summary Geometry Related PDB entries

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Summary

Name:	7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:	C19 H15 N3 O2
Formal charge:	0
Formula weight:	317.341 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits	1.7.6	7-(4-methoxyphenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2c(cn(c2N=CN1)c3ccc(OC)cc3)c4ccccc4
InChI	InChI	1.03	InChI=1S/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)
InChIKey	InChI	1.03	VAOBJTRTUSWVKW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
SMILES	CACTVS	3.385	COc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)n2cc(c3c2N=CNC3=O)c4ccccc4

222624

数据于2024-07-17公开中

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