Chemical Components in the PDB

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VDC : Summary

Code

VDC

One-letter code

X

Molecule name

N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[1-[(1~{R},2~{S})-2-fluoranylcyclopropyl]-2-oxidanylidene-pyridin-3-yl]-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-6-propan-2-yloxy-pyrazolo[3,4-b]pyridine-5-carboxamide

Formula

C24 H26 F N5 O4

Formal charge

0

Molecular weight

467.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1CC1N1C=CC=C(NC(=O)c2cc3cn(nc3nc2OC(C)C)C23CC(C)(C2)OC3)C1=O
SMILES CACTVS 3.385 CC(C)Oc1nc2nn(cc2cc1C(=O)NC3=CC=CN([CH]4C[CH]4F)C3=O)C56COC(C)(C5)C6
SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)C6CC6F
Canonical SMILES CACTVS 3.385 CC(C)Oc1nc2nn(cc2cc1C(=O)NC3=CC=CN([C@@H]4C[C@@H]4F)C3=O)C56COC(C)(C5)C6
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1c(cc2cn(nc2n1)C34CC(C3)(OC4)C)C(=O)NC5=CC=CN(C5=O)[C@@H]6C[C@@H]6F

IUPAC InChI

InChI=1S/C24H26FN5O4/c1-13(2)34-21-15(20(31)26-17-5-4-6-29(22(17)32)18-8-16(18)25)7-14-9-30(28-19(14)27-21)24-10-23(3,11-24)33-12-24/h4-7,9,13,16,18H,8,10-12H2,1-3H3,(H,26,31)/t16-,18+,23-,24-/m0/s1

IUPAC InChI key

YRZABOXBJPGNGN-PXAYELCQSA-N
VDC

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-11

Last modified at

2024-06-21

Status

Released

Obsoleted

Not Assigned