Chemical Components in the PDB

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O3Y : Summary

Code

O3Y

One-letter code

X

Molecule name

4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
OpenEye OEToolkits 2.0.7 4-(2-chlorophenyl)-7,7-dimethyl-3-oxidanyl-2-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one

Formula

C24 H20 Cl N3 O2

Formal charge

0

Molecular weight

417.888 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c24nc1CC(C)(C)CC(c1c(c2c(n(c3ccccc3)n4)O)c5c(Cl)cccc5)=O
SMILES CACTVS 3.385 CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C
Canonical SMILES CACTVS 3.385 CC1(C)CC(=O)c2c(C1)nc3nn(c(O)c3c2c4ccccc4Cl)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(Cc2c(c(c3c(n2)nn(c3O)c4ccccc4)c5ccccc5Cl)C(=O)C1)C

IUPAC InChI

InChI=1S/C24H20ClN3O2/c1-24(2)12-17-20(18(29)13-24)19(15-10-6-7-11-16(15)25)21-22(26-17)27-28(23(21)30)14-8-4-3-5-9-14/h3-11,30H,12-13H2,1-2H3

IUPAC InChI key

RZRIAROHONSNNR-UHFFFAOYSA-N
O3Y

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-07

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned