Chemical Components in the PDB

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JZS : Summary

Code

JZS

One-letter code

X

Molecule name

N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-(6-methyl-4-{[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino}-1H-indazol-1-yl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 N-[(2R)-1-azanyl-1-oxo-propan-2-yl]-3-[6-methyl-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]indazol-1-yl]benzamide

Formula

C22 H21 F6 N5 O3

Formal charge

0

Molecular weight

517.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)NC(C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES CACTVS 3.352 C[C@@H](NC(=O)c1cccc(c1)n2ncc3c(NCC(O)(C(F)(F)F)C(F)(F)F)cc(C)cc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(c2cnn(c2c1)c3cccc(c3)C(=O)N[C@H](C)C(=O)N)NCC(C(F)(F)F)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C22H21F6N5O3/c1-11-6-16(30-10-20(36,21(23,24)25)22(26,27)28)15-9-31-33(17(15)7-11)14-5-3-4-13(8-14)19(35)32-12(2)18(29)34/h3-9,12,30,36H,10H2,1-2H3,(H2,29,34)(H,32,35)/t12-/m1/s1

IUPAC InChI key

SDBGIXABAWIVLY-GFCCVEGCSA-N
JZS

wwPDB Information

Atom count

57 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned