Chemical Components in the PDB

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VKP : Summary

Code

VKP

One-letter code

X

Molecule name

6-(4-amino-4-methylpiperidin-1-yl)-3-[(2,3-dichlorophenyl)sulfanyl]pyrazin-2-amine

Systematic names

ProgramVersionName
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

Formula

C16 H19 Cl2 N5 S

Formal charge

0

Molecular weight

384.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(Sc1c(c(ccc1)Cl)Cl)ncc(nc2N)N3CCC(N)(CC3)C
SMILES CACTVS 3.385 CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N
Canonical SMILES CACTVS 3.385 CC1(N)CCN(CC1)c2cnc(Sc3cccc(Cl)c3Cl)c(N)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CCN(CC1)c2cnc(c(n2)N)Sc3cccc(c3Cl)Cl)N

IUPAC InChI

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)

IUPAC InChI key

VPEZYDNNURIHBQ-UHFFFAOYSA-N
VKP

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-24

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned