Chemical Components in the PDB

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V22 : Summary

Code

V22

One-letter code

X

Molecule name

~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide

Formula

C25 H29 N6 O2

Formal charge

0

Molecular weight

445.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
SMILES OpenEye OEToolkits 2.0.7 c1cc2nc(cn2cc1CNCC3CCCCC3)CNC(=O)C4=CC(=O)[N]5=CC=CC=C5N4
Canonical SMILES CACTVS 3.385 O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2nc(cn2cc1CNCC3CCCCC3)CNC(=O)C4=CC(=O)[N]5=CC=CC=C5N4

IUPAC InChI

InChI=1S/C25H29N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)(H,29,32)

IUPAC InChI key

SUWOYRGBAIBWQL-UHFFFAOYSA-N
V22

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-07

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned