Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

S9H : Summary

Code

S9H

One-letter code

X

Molecule name

7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

Formula

C21 H20 N4 O2

Formal charge

0

Molecular weight

360.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4
Canonical SMILES CACTVS 3.385 COc1ccc(Nc2nccc(n2)c3ccc4NC(=O)CCCc4c3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Nc2nccc(n2)c3ccc4c(c3)CCCC(=O)N4

IUPAC InChI

InChI=1S/C21H20N4O2/c1-27-17-8-6-16(7-9-17)23-21-22-12-11-19(25-21)15-5-10-18-14(13-15)3-2-4-20(26)24-18/h5-13H,2-4H2,1H3,(H,24,26)(H,22,23,25)

IUPAC InChI key

RJPKXYNMTYJNMH-UHFFFAOYSA-N
S9H

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-12

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned