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GI0 : Summary

Code

GI0

One-letter code

X

Molecule name

3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one

Formula

C21 H26 N6 O S

Formal charge

0

Molecular weight

410.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCN(CC4)Cc5n[nH]cc5C
SMILES OpenEye OEToolkits 2.0.7 Cc1c[nH]nc1CN2CCN(CC2)c3nc(cs3)c4c5c(c([nH]4)C)C(=O)CCC5
Canonical SMILES CACTVS 3.385 Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCN(CC4)Cc5n[nH]cc5C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c[nH]nc1CN2CCN(CC2)c3nc(cs3)c4c5c(c([nH]4)C)C(=O)CCC5

IUPAC InChI

InChI=1S/C21H26N6OS/c1-13-10-22-25-16(13)11-26-6-8-27(9-7-26)21-24-17(12-29-21)20-15-4-3-5-18(28)19(15)14(2)23-20/h10,12,23H,3-9,11H2,1-2H3,(H,22,25)

IUPAC InChI key

NMLXMNVJOHDFQA-UHFFFAOYSA-N
GI0

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned