Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

V84 : Summary

Code

V84

One-letter code

X

Molecule name

2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.7 2-azanyl-5-[2-[(1~{S})-1-cyclopropylethyl]-7-methyl-1-oxidanylidene-3~{H}-isoindol-5-yl]-~{N}-(3-oxidanylcyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C25 H28 N6 O3

Formal charge

0

Molecular weight

460.528 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
SMILES CACTVS 3.385 C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[CH]6C[CH](O)C6)c5n4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
Canonical SMILES CACTVS 3.385 C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C@@H]6C[C@@H](O)C6)c5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O

IUPAC InChI

InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1

IUPAC InChI key

DKTOKFSQYVFDRK-KKXDTOCCSA-N
V84

wwPDB Information

Atom count

62 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-14

Last modified at

2021-10-29

Status

Released

Obsoleted

Not Assigned