Chemical Components in the PDB

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LYG : Summary

Code

LYG

One-letter code

X

Molecule name

8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 11.02 8-chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits 1.6.1 8-chloro-2-[[(1S,3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

Formula

C15 H14 Cl N3 O2 S

Formal charge

0

Molecular weight

335.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Clc4cc3c(sc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
SMILES CACTVS 3.352 O[CH]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)CN4CCC(C4)O
Canonical SMILES CACTVS 3.352 O[C@H]1CCN(C1)CC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1Cl)c3c(s2)C(=O)NC(=N3)C[N@@]4CC[C@@H](C4)O

IUPAC InChI

InChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1

IUPAC InChI key

DSUSQUXNJRQJMI-VIFPVBQESA-N
LYG

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned