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Summary Geometry Related PDB entries

Obsolete: 75F

Summary

Name:	(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:	C20 H23 N3 O
Formal charge:	0
Formula weight:	321.416 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,4aS)-4-ethyl-7,7-dimethyl-4-phenyl-1,4,4a,6,7,8-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one
OpenEye OEToolkits	2.0.5	(4~{S},4~{a}~{S})-4-ethyl-7,7-dimethyl-4-phenyl-1,4~{a},6,8-tetrahydropyrazolo[3,4-b]quinolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC2(C1C(CC(CC1=Nc3nncc23)(C)C)=O)c4ccccc4
InChI	InChI	1.03	InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12,17H,4,10-11H2,1-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKey	InChI	1.03	GLRYEFNRKJNSFB-PXNSSMCTSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@]1([C@@H]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4
SMILES	CACTVS	3.385	CC[C]1([CH]2C(=O)CC(C)(C)CC2=Nc3[nH]ncc13)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC[C@@]1(c2cn[nH]c2N=C3[C@H]1C(=O)CC(C3)(C)C)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.5	CCC1(c2cn[nH]c2N=C3C1C(=O)CC(C3)(C)C)c4ccccc4

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