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Summary Geometry Related PDB entries

VKP

Summary

Name:	6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine
Formula:	C16 H19 Cl2 N5 S
Formal charge:	0
Formula weight:	384.327 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
InChI	InChI	1.03	InChI=1S/C16H19Cl2N5S/c1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(17)13(11)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
InChIKey	InChI	1.03	VPEZYDNNURIHBQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N

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