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

W8I

Summary

Name:	1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
Formula:	C19 H19 Cl2 N5 S
Formal charge:	0
Formula weight:	420.359 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine
OpenEye OEToolkits	2.0.7	1-[6-[2,3-bis(chloranyl)phenyl]sulfanylpyrido[2,3-b]pyrazin-2-yl]-4-methyl-piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(Sc2ccc3nc(cnc3n2)N2CCC(C)(N)CC2)c1Cl
InChI	InChI	1.06	InChI=1S/C19H19Cl2N5S/c1-19(22)7-9-26(10-8-19)15-11-23-18-13(24-15)5-6-16(25-18)27-14-4-2-3-12(20)17(14)21/h2-6,11H,7-10,22H2,1H3
InChIKey	InChI	1.06	ACCDLDCDCLNKCH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc3nc(Sc4cccc(Cl)c4Cl)ccc3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc3c(n2)ccc(n3)Sc4cccc(c4Cl)Cl)N

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon