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Chemical Components in the PDB

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7GI : Summary

Code

7GI

One-letter code

X

Molecule name

Repotrectinib

Synonyms

TPX-0005

Systematic names

Not Assigned

Formula

C18 H18 F N5 O2

Formal charge

0

Molecular weight

355.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23
SMILES OpenEye OEToolkits 2.0.7 CC1CNC(=O)c2cnn3c2nc(cc3)NC(c4cc(ccc4O1)F)C
Canonical SMILES CACTVS 3.385 C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CNC(=O)c2cnn3c2nc(cc3)N[C@@H](c4cc(ccc4O1)F)C

IUPAC InChI

InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

IUPAC InChI key

FIKPXCOQUIZNHB-WDEREUQCSA-N
7GI

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-01

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned