Chemical Components in the PDB

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TIC : Summary

Code

TIC

One-letter code

X

Molecule name

ticlopidine

Synonyms

5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(2-chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
OpenEye OEToolkits 1.7.0 (5S)-5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

Formula

C14 H14 Cl N S

Formal charge

0

Molecular weight

263.786 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1CN3CCc2sccc2C3
SMILES CACTVS 3.370 Clc1ccccc1CN2CCc3sccc3C2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CN2CCc3c(ccs3)C2)Cl
Canonical SMILES CACTVS 3.370 Clc1ccccc1CN2CCc3sccc3C2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C[N@]2CCc3c(ccs3)C2)Cl

IUPAC InChI

InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

IUPAC InChI key

PHWBOXQYWZNQIN-UHFFFAOYSA-N
TIC

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-22

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned