Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

19P : Summary

Code

19P

One-letter code

X

Molecule name

1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
OpenEye OEToolkits 1.7.6 3-methyl-8-(6-methylpyridin-3-yl)-1-[1-[(2S)-2-oxidanylpropanoyl]piperidin-4-yl]imidazo[4,5-c][1,5]naphthyridin-2-one

Formula

C24 H26 N6 O3

Formal charge

0

Molecular weight

446.502 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N5CCC(N3C(=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5)C(O)C
SMILES CACTVS 3.370 C[CH](O)C(=O)N1CC[CH](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)C(C)O)C
Canonical SMILES CACTVS 3.370 C[C@H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)[C@H](C)O)C

IUPAC InChI

InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1

IUPAC InChI key

GACQNUHFDBEIQH-HNNXBMFYSA-N
19P

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-12

Last modified at

2013-11-15

Status

Released

Obsoleted

Not Assigned