Chemical Components in the PDB

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2YQ : Summary

Code

2YQ

One-letter code

X

Molecule name

(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one

Synonyms

Talazoparib

Systematic names

ProgramVersionName
ACDLabs 12.01 (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one

Formula

C19 H14 F2 N6 O

Formal charge

0

Molecular weight

380.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C5Nc2c3c(cc(F)c2)C(=O)NN=C3C5c4ncnn4C
SMILES CACTVS 3.385 Cn1ncnc1[CH]2[CH](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5
SMILES OpenEye OEToolkits 1.9.2 Cn1c(ncn1)C2C(Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Cn1ncnc1[C@@H]2[C@H](Nc3cc(F)cc4C(=O)NN=C2c34)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1c(ncn1)[C@@H]2[C@H](Nc3cc(cc4c3C2=NNC4=O)F)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1

IUPAC InChI key

HWGQMRYQVZSGDQ-HZPDHXFCSA-N
2YQ

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned