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Summary Geometry Related PDB entries

3W2

Summary

Name:	2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
Formula:	C22 H25 N5 O3
Formal charge:	0
Formula weight:	407.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one
OpenEye OEToolkits	1.9.2	2-tert-butyl-1'-(2H-indazol-5-ylcarbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2)CC3)C4)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
InChIKey	InChI	1.03	MDLAYXJCVDNKAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
SMILES	CACTVS	3.385	CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5

227344

数据于2024-11-13公开中

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