Chemical Components in the PDB

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OJ1 : Summary

Code

OJ1

One-letter code

X

Molecule name

1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-phenylphthalazin-1-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.7 1-[4-[7-chloranyl-6-(2-fluoranyl-6-oxidanyl-phenyl)-4-phenyl-phthalazin-1-yl]piperazin-1-yl]propan-1-one

Formula

C27 H24 Cl F N4 O2

Formal charge

0

Molecular weight

490.956 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(N1CCN(CC1)c2c5c(c(nn2)c3ccccc3)cc(c4c(cccc4F)O)c(Cl)c5)=O
SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4cc(c(Cl)cc24)c5c(O)cccc5F
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCN(CC1)c2c3cc(c(cc3c(nn2)c4ccccc4)c5c(cccc5F)O)Cl

IUPAC InChI

InChI=1S/C27H24ClFN4O2/c1-2-24(35)32-11-13-33(14-12-32)27-19-16-21(28)20(25-22(29)9-6-10-23(25)34)15-18(19)26(30-31-27)17-7-4-3-5-8-17/h3-10,15-16,34H,2,11-14H2,1H3

IUPAC InChI key

FAGFXCBADWXKSH-UHFFFAOYSA-N
OJ1

wwPDB Information

Atom count

59 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-25

Last modified at

2019-12-20

Status

Released

Obsoleted

Not Assigned