Chemical Components in the PDB

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Y8L : Summary

Code

Y8L

One-letter code

X

Molecule name

3,4-DIMETHYL-5-(2-{[(1Z)-4-PIPERAZIN-1-YLCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}PYRIMIDIN-4-YL)-1,3-THIAZOL-2(3H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,4-dimethyl-5-(2-{[(1Z)-4-piperazin-1-ylcyclohexa-2,4-dien-1-ylidene]amino}pyrimidin-4-yl)-1,3-thiazol-2(3H)-one
OpenEye OEToolkits 1.6.1 3,4-dimethyl-5-[2-[(4-piperazin-1-yl-1-cyclohexa-2,4-dienylidene)amino]pyrimidin-4-yl]-1,3-thiazol-2-one

Formula

C19 H22 N6 O S

Formal charge

0

Molecular weight

382.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4SC(c3nc(/N=C2\C=CC(N1CCNCC1)=CC2)ncc3)=C(N4C)C
SMILES CACTVS 3.352 CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2
SMILES OpenEye OEToolkits 1.6.1 CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4
Canonical SMILES CACTVS 3.352 CN1C(=O)SC(=C1C)c2ccnc(N=C3CC=C(C=C3)N4CCNCC4)n2
Canonical SMILES OpenEye OEToolkits 1.6.1 CC1=C(SC(=O)N1C)c2ccnc(n2)N=C3CC=C(C=C3)N4CCNCC4

IUPAC InChI

InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3,5-8,20H,4,9-12H2,1-2H3/b22-14+

IUPAC InChI key

SNCJEJRBHBIGKH-HYARGMPZSA-N
Y8L

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned