Chemical Components in the PDB

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XVI : Summary

Code

XVI

One-letter code

X

Molecule name

2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[bis(fluoranyl)methoxy]-4-[6-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-~{N}-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-6-methoxy-benzamide

Formula

C23 H21 F3 N4 O3

Formal charge

0

Molecular weight

458.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC(F)F)c1C(=O)N[CH]2C[CH]2F)c3cnn4cc(ccc34)C(C)(C)C#N
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)NC4CC4F)OC
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC(F)F)c1C(=O)N[C@@H]2C[C@@H]2F)c3cnn4cc(ccc34)C(C)(C)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C#N)c1ccc2c(cnn2c1)c3cc(c(c(c3)OC(F)F)C(=O)N[C@@H]4C[C@@H]4F)OC

IUPAC InChI

InChI=1S/C23H21F3N4O3/c1-23(2,11-27)13-4-5-17-14(9-28-30(17)10-13)12-6-18(32-3)20(19(7-12)33-22(25)26)21(31)29-16-8-15(16)24/h4-7,9-10,15-16,22H,8H2,1-3H3,(H,29,31)/t15-,16+/m0/s1

IUPAC InChI key

BDTLFPRHEXLZDV-JKSUJKDBSA-N
XVI

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-14

Last modified at

2024-03-22

Status

Released

Obsoleted

Not Assigned