Chemical Components in the PDB

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V18 : Summary

Code

V18

One-letter code

X

Molecule name

2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione

Formula

C19 H19 N3 O2

Formal charge

0

Molecular weight

321.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1N[C]2(C[CH](C2)C3CCC3)C(=O)N1c4cncc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3C(=O)C4(CC(C4)C5CCC5)NC3=O
Canonical SMILES CACTVS 3.385 O=C1N[C@@]2(C[C@H](C2)C3CCC3)C(=O)N1c4cncc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cncc2N3C(=O)C4(CC(C4)C5CCC5)NC3=O

IUPAC InChI

InChI=1S/C19H19N3O2/c23-17-19(8-14(9-19)12-5-3-6-12)21-18(24)22(17)16-11-20-10-13-4-1-2-7-15(13)16/h1-2,4,7,10-12,14H,3,5-6,8-9H2,(H,21,24)/t14-,19-

IUPAC InChI key

YKGOQXICHYEMJW-QUWSVYMGSA-N
V18

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

2021-04-06

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned