Chemical Components in the PDB

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09L : Summary

Code

09L

One-letter code

X

Molecule name

4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one

Synonyms

Olaparib

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
OpenEye OEToolkits 1.7.2 4-[[3-(4-cyclopropylcarbonylpiperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]-2H-phthalazin-1-one

Formula

C24 H23 F N4 O3

Formal charge

0

Molecular weight

434.463 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
SMILES CACTVS 3.370 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F
Canonical SMILES CACTVS 3.370 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CC5
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F

IUPAC InChI

InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

IUPAC InChI key

FDLYAMZZIXQODN-UHFFFAOYSA-N
09L

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned