Chemical Components in the PDB

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ZWE : Summary

Code

ZWE

One-letter code

X

Molecule name

N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
OpenEye OEToolkits 2.0.7 1-(2-azanylpyrimidin-5-yl)-3-[(1~{R})-1-[5,7-bis(fluoranyl)-3-methyl-1-benzofuran-2-yl]-2,2,2-tris(fluoranyl)ethyl]urea

Formula

C16 H12 F5 N5 O2

Formal charge

0

Molecular weight

401.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ncc(cn1)NC(=O)NC(c1oc2c(F)cc(F)cc2c1C)C(F)(F)F
SMILES CACTVS 3.385 Cc1c(oc2c(F)cc(F)cc12)[CH](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(cc(c2oc1C(C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F
Canonical SMILES CACTVS 3.385 Cc1c(oc2c(F)cc(F)cc12)[C@@H](NC(=O)Nc3cnc(N)nc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2cc(cc(c2oc1[C@H](C(F)(F)F)NC(=O)Nc3cnc(nc3)N)F)F

IUPAC InChI

InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1

IUPAC InChI key

LGPNQALKGDDVBD-CYBMUJFWSA-N
ZWE

wwPDB Information

Atom count

40 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-06

Last modified at

2023-09-01

Status

Released

Obsoleted

Not Assigned