Chemical Components in the PDB

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WID : Summary

Code

WID

One-letter code

X

Molecule name

(2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol

Formula

C20 H19 F N6 O2

Formal charge

0

Molecular weight

394.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccn(n2)CC(CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F
Canonical SMILES CACTVS 3.385 N[C@H](CO)Cn1ccc(n1)c2ccc(Oc3ncc(cc3F)c4[nH]ncc4)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2ccn(n2)C[C@@H](CO)N)Oc3c(cc(cn3)c4ccn[nH]4)F

IUPAC InChI

InChI=1S/C20H19FN6O2/c21-17-9-14(18-5-7-24-25-18)10-23-20(17)29-16-3-1-13(2-4-16)19-6-8-27(26-19)11-15(22)12-28/h1-10,15,28H,11-12,22H2,(H,24,25)/t15-/m0/s1

IUPAC InChI key

NQHGXSVGARINPB-HNNXBMFYSA-N
WID

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-04

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned