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Summary Geometry Related PDB entries

ZG1

Summary

Name:	1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine
Formula:	C21 H27 N7 O3
Formal charge:	0
Formula weight:	425.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{5-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl}-1-(pyrrolidin-1-yl)ethanone
OpenEye OEToolkits	1.7.0	2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-pyrrolidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCCC1)Cc2nc(on2)c4c(NC3CCOCC3)c5cnn(c5nc4)CC
SMILES_CANONICAL	CACTVS	3.370	CCn1ncc2c(NC3CCOCC3)c(cnc12)c4onc(CC(=O)N5CCCC5)n4
SMILES	CACTVS	3.370	CCn1ncc2c(NC3CCOCC3)c(cnc12)c4onc(CC(=O)N5CCCC5)n4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCn1c2c(cn1)c(c(cn2)c3nc(no3)CC(=O)N4CCCC4)NC5CCOCC5
SMILES	OpenEye OEToolkits	1.7.0	CCn1c2c(cn1)c(c(cn2)c3nc(no3)CC(=O)N4CCCC4)NC5CCOCC5
InChI	InChI	1.03	InChI=1S/C21H27N7O3/c1-2-28-20-15(13-23-28)19(24-14-5-9-30-10-6-14)16(12-22-20)21-25-17(26-31-21)11-18(29)27-7-3-4-8-27/h12-14H,2-11H2,1H3,(H,22,24)
InChIKey	InChI	1.03	WVSSDMGQAQMULY-UHFFFAOYSA-N

227111

數據於2024-11-06公開中

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