Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O23 : Summary

Code

O23

One-letter code

X

Molecule name

N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
OpenEye OEToolkits 1.7.6 N-cyclopropyl-4-[8-(thiophen-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

Formula

C21 H19 N5 O S

Formal charge

0

Molecular weight

389.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nccn34)NCc5sccc5
SMILES CACTVS 3.385 O=C(NC1CC1)c2ccc(cc2)c3cnc4n3ccnc4NCc5sccc5
SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2c3ncc(n3ccn2)c4ccc(cc4)C(=O)NC5CC5
Canonical SMILES CACTVS 3.385 O=C(NC1CC1)c2ccc(cc2)c3cnc4n3ccnc4NCc5sccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(sc1)CNc2c3ncc(n3ccn2)c4ccc(cc4)C(=O)NC5CC5

IUPAC InChI

InChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27)

IUPAC InChI key

YUHKXKGPLTYXSO-UHFFFAOYSA-N
O23

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-02

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned