Chemical Components in the PDB

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85K : Summary

Code

85K

One-letter code

X

Molecule name

(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
OpenEye OEToolkits 2.0.7 [7-[5-(5-chloranyl-2-cyano-3-cyclopropyloxy-6-fluoranyl-phenyl)-1-methyl-pyrazol-4-yl]-4-oxidanylidene-3~{H}-phthalazin-1-yl]methylazanium

Formula

C23 H19 Cl F N6 O2

Formal charge

1

Molecular weight

465.887 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1
SMILES CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N
Canonical SMILES CACTVS 3.385 Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N

IUPAC InChI

InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1

IUPAC InChI key

BZKIOORWZAXIBA-UHFFFAOYSA-O
85K

wwPDB Information

Atom count

52 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-04

Last modified at

2022-01-21

Status

Released

Obsoleted

Not Assigned