Chemical Components in the PDB

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QL7 : Summary

Code

QL7

One-letter code

X

Molecule name

N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-[(2~{R})-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-morpholin-4-yl-1-oxidanylidene-3~{H}-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C24 H27 F N6 O4

Formal charge

0

Molecular weight

482.507 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O)c3cnn4c3nccc4)N5CCOCC5
SMILES CACTVS 3.385 CC(C)(O)[CH](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C(CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O
Canonical SMILES CACTVS 3.385 CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(cc2C1=O)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)([C@@H](CN1Cc2cc(c(cc2C1=O)N3CCOCC3)NC(=O)c4cnn5c4nccc5)F)O

IUPAC InChI

InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1

IUPAC InChI key

AUYCSWFYKYVCLD-HXUWFJFHSA-N
QL7

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-13

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned