Chemical Components in the PDB

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1QM : Summary

Code

1QM

One-letter code

X

Molecule name

9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
OpenEye OEToolkits 1.7.6 9-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine

Formula

C18 H17 F N4 O

Formal charge

0

Molecular weight

324.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C
SMILES CACTVS 3.370 Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4
Canonical SMILES CACTVS 3.370 Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3OCCNC4

IUPAC InChI

InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3

IUPAC InChI key

RDUXJEGWTNOYDA-UHFFFAOYSA-N
1QM

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-27

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned