Chemical Components in the PDB

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QOP : Summary

Code

QOP

One-letter code

X

Molecule name

6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide

Synonyms

tovorafenib

Systematic names

ProgramVersionName
ACDLabs 12.01 6-amino-5-chloro-N-[(1R)-1-(5-{[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl}-1,3-thiazol-2-yl)ethyl]pyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 2-[(1~{R})-1-[(6-azanyl-5-chloranyl-pyrimidin-4-yl)carbonylamino]ethyl]-~{N}-[5-chloranyl-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide

Formula

C17 H12 Cl2 F3 N7 O2 S

Formal charge

0

Molecular weight

506.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(C(NC(c1ncnc(c1Cl)N)=O)C)ncc(C(Nc2cc(C(F)(F)F)c(cn2)Cl)=O)s3
SMILES CACTVS 3.385 C[CH](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)c1ncnc(N)c1Cl)c2sc(cn2)C(=O)Nc3cc(c(Cl)cn3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1ncc(s1)C(=O)Nc2cc(c(cn2)Cl)C(F)(F)F)NC(=O)c3c(c(ncn3)N)Cl

IUPAC InChI

InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1

IUPAC InChI key

VWMJHAFYPMOMGF-ZCFIWIBFSA-N
QOP

wwPDB Information

Atom count

44 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-03

Last modified at

2023-04-04

Status

Released

Obsoleted

Not Assigned