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Summary Geometry Related PDB entries

O3Y

Summary

Name:	4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:	C24 H20 Cl N3 O2
Formal charge:	0
Formula weight:	417.888 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
OpenEye OEToolkits	2.0.7	4-(2-chlorophenyl)-7,7-dimethyl-3-oxidanyl-2-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O
InChI	InChI	1.03	InChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3
InChIKey	InChI	1.03	RZRIAROHONSNNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5
SMILES	CACTVS	3.385	CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C

223532

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