English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

O3V

Summary

Name:	3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:	C22 H19 N3 O2 S
Formal charge:	0
Formula weight:	389.47 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O
InChI	InChI	1.03	InChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3
InChIKey	InChI	1.03	UAVKPYTVCWRHPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5
SMILES	CACTVS	3.385	CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4sccc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)C1)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5cccs5)C(=O)C1)C

219869

PDB entries from 2024-05-15

PDB statistics

PDBj update info

Contact PDBj

numon