Chemical Components in the PDB

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TIV : Summary

Code

TIV

One-letter code

X

Molecule name

(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

Synonyms

Tivantinib

Systematic names

Not Assigned

Formula

C23 H19 N3 O2

Formal charge

0

Molecular weight

369.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)c(c[nH]2)C3C(C(=O)NC3=O)c4cn5c6c4cccc6CCC5
Canonical SMILES CACTVS 3.385 O=C1NC(=O)[C@H]([C@@H]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H](C(=O)NC3=O)c4cn5c6c4cccc6CCC5

IUPAC InChI

InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1

IUPAC InChI key

UCEQXRCJXIVODC-PMACEKPBSA-N
TIV

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-20

Last modified at

2015-10-30

Status

Released

Obsoleted

Not Assigned