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ZGY : Summary

Code

ZGY

One-letter code

X

Molecule name

2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(5-bromo-2-{4-[(cyanomethyl)sulfamoyl]anilino}pyrimidin-4-yl)amino]-6-fluorobenzamide
OpenEye OEToolkits 2.0.7 2-[[5-bromanyl-2-[[4-(cyanomethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]amino]-6-fluoranyl-benzamide

Formula

C19 H15 Br F N7 O3 S

Formal charge

0

Molecular weight

520.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)c1c(F)cccc1Nc1nc(Nc2ccc(cc2)S(=O)(=O)NCC#N)ncc1Br
SMILES CACTVS 3.385 NC(=O)c1c(F)cccc1Nc2nc(Nc3ccc(cc3)[S](=O)(=O)NCC#N)ncc2Br
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)F)C(=O)N)Nc2c(cnc(n2)Nc3ccc(cc3)S(=O)(=O)NCC#N)Br
Canonical SMILES CACTVS 3.385 NC(=O)c1c(F)cccc1Nc2nc(Nc3ccc(cc3)[S](=O)(=O)NCC#N)ncc2Br
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)F)C(=O)N)Nc2c(cnc(n2)Nc3ccc(cc3)S(=O)(=O)NCC#N)Br

IUPAC InChI

InChI=1S/C19H15BrFN7O3S/c20-13-10-24-19(26-11-4-6-12(7-5-11)32(30,31)25-9-8-22)28-18(13)27-15-3-1-2-14(21)16(15)17(23)29/h1-7,10,25H,9H2,(H2,23,29)(H2,24,26,27,28)

IUPAC InChI key

JFPLXLDERUBJPU-UHFFFAOYSA-N
ZGY

wwPDB Information

Atom count

47 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-27

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned