Chemical Components in the PDB

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RN7 : Summary

Code

RN7

One-letter code

X

Molecule name

2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.7 2-[(4-azanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-~{N}-(2-morpholin-4-ylethyl)ethanamide

Formula

C18 H25 N5 O2 S2

Formal charge

0

Molecular weight

407.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)=O
SMILES CACTVS 3.385 Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13
SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1
Canonical SMILES CACTVS 3.385 Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1

IUPAC InChI

InChI=1S/C18H25N5O2S2/c19-16-15-12-3-1-2-4-13(12)27-17(15)22-18(21-16)26-11-14(24)20-5-6-23-7-9-25-10-8-23/h1-11H2,(H,20,24)(H2,19,21,22)

IUPAC InChI key

CPHMUVOHJJACKB-UHFFFAOYSA-N
RN7

wwPDB Information

Atom count

52 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-17

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned