Chemical Components in the PDB

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H0A : Summary

Code

H0A

One-letter code

X

Molecule name

1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-1-yl]ethan-1-one
OpenEye OEToolkits 2.0.6 1-[(2~{S})-2-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]ethanone

Formula

C15 H19 N O2

Formal charge

0

Molecular weight

245.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)OC)C2N(CCC=CC2)C(=O)C
SMILES CACTVS 3.385 COc1ccc(cc1)[CH]2CC=CCCN2C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCC=CCC1c2ccc(cc2)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@@H]2CC=CCCN2C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCC=CC[C@H]1c2ccc(cc2)OC

IUPAC InChI

InChI=1S/C15H19NO2/c1-12(17)16-11-5-3-4-6-15(16)13-7-9-14(18-2)10-8-13/h3-4,7-10,15H,5-6,11H2,1-2H3/t15-/m0/s1

IUPAC InChI key

GDQRKUSTNBZDEQ-HNNXBMFYSA-N
H0A

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned