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

5QF

Summary

Name:	6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
Formula:	C28 H38 N4 O4 S
Formal charge:	0
Formula weight:	526.691 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H38N4O4S/c1-28(2)17-21-22(18-29)27(37-15-8-20-6-7-24(34-4)25(16-20)35-5)30-26(23(21)19-36-28)32-11-9-31(10-12-32)13-14-33-3/h6-7,16H,8-15,17,19H2,1-5H3
InChIKey	InChI	1.03	PJMAUCHUUURBGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24
SMILES	CACTVS	3.385	COCCN1CCN(CC1)c2nc(SCCc3ccc(OC)c(OC)c3)c(C#N)c4CC(C)(C)OCc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(CC4)CCOC)CO1)C
SMILES	OpenEye OEToolkits	2.0.4	CC1(Cc2c(c(nc(c2C#N)SCCc3ccc(c(c3)OC)OC)N4CCN(CC4)CCOC)CO1)C

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon