Chemical Components in the PDB

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S64 : Summary

Code

S64

One-letter code

X

Molecule name

(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine

Formula

C14 H17 N O S

Formal charge

0

Molecular weight

247.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2=NCCC3C2CCS3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3

IUPAC InChI

InChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1

IUPAC InChI key

UUZJLPGKBGVKQC-QWHCGFSZSA-N
S64

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-04

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned