Chemical Components in the PDB

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LR4 : Summary

Code

LR4

One-letter code

X

Molecule name

(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

Formula

C23 H27 N7 O S

Formal charge

0

Molecular weight

449.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
SMILES OpenEye OEToolkits 3.1.0.0 CC1CN(CCN1c2cccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@H]1CN(CCN1c2cccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)C

IUPAC InChI

InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1

IUPAC InChI key

YZNVUBRDUJUVPB-PSLXWICFSA-N
LR4

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-11

Last modified at

2023-06-02

Status

Released

Obsoleted

Not Assigned