Chemical Components in the PDB

pdbe.org/chem
spacer

M9M : Summary

Code

M9M

One-letter code

X

Molecule name

4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.7.6 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one

Formula

C23 H31 N3 O3

Formal charge

0

Molecular weight

397.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4noc(c4)C
SMILES CACTVS 3.385 CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C
Canonical SMILES CACTVS 3.385 CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C

IUPAC InChI

InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3

IUPAC InChI key

GCGQNNSUCNJBSC-UHFFFAOYSA-N
M9M

wwPDB Information

Atom count

60 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-29

Last modified at

2015-10-02

Status

Released

Obsoleted

Not Assigned