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Summary Geometry Related PDB entries

O4W

Summary

Name:	5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one
Formula:	C23 H22 Cl N5 O3
Formal charge:	0
Formula weight:	451.905 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H22ClN5O3/c1-23(2)20-6-15(24)4-5-19(20)22(31)29(23)16-7-17(10-25-9-16)32-18-12-28(13-18)21(30)14-8-26-27(3)11-14/h4-11,18H,12-13H2,1-3H3
InChIKey	InChI	1.03	UBYILWVEJSMRTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C
SMILES	CACTVS	3.385	Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C

226262

数据于2024-10-16公开中

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