Chemical Components in the PDB

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TIQ : Summary

Code

TIQ

One-letter code

X

Molecule name

Ticagrelor

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-[3,4-bis(fluoranyl)phenyl]cyclopropyl]amino]-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethyloxy)cyclopentane-1,2-diol

Formula

C23 H28 F2 N6 O4 S

Formal charge

0

Molecular weight

522.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn([CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1
SMILES OpenEye OEToolkits 1.7.6 CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)O)OCCO)NC4CC4c5ccc(c(c5)F)F
Canonical SMILES CACTVS 3.385 CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCSc1nc(c2c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F

IUPAC InChI

InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1

IUPAC InChI key

OEKWJQXRCDYSHL-FNOIDJSQSA-N
TIQ

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-07

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned