Chemical Components in the PDB

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ZG7 : Summary

Code

ZG7

One-letter code

X

Molecule name

(8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S)-6-(3-bromophenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 2.0.7 6-(3-bromanylphenoxy)-2-[1-(4-chlorophenyl)cyclopropyl]-7-oxidanyl-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Formula

C22 H14 Br Cl N4 O2

Formal charge

0

Molecular weight

481.729 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)C1(CC1)c1nn2c(O)c(cnc2c1C#N)Oc1cccc(Br)c1
SMILES CACTVS 3.385 Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N
Canonical SMILES CACTVS 3.385 Oc1n2nc(c(C#N)c2ncc1Oc3cccc(Br)c3)C4(CC4)c5ccc(Cl)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Br)Oc2cnc3c(c(nn3c2O)C4(CC4)c5ccc(cc5)Cl)C#N

IUPAC InChI

InChI=1S/C22H14BrClN4O2/c23-14-2-1-3-16(10-14)30-18-12-26-20-17(11-25)19(27-28(20)21(18)29)22(8-9-22)13-4-6-15(24)7-5-13/h1-7,10,12,29H,8-9H2

IUPAC InChI key

HDYWNCYXIMKORK-UHFFFAOYSA-N
ZG7

wwPDB Information

Atom count

44 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-19

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned