Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7ZY : Summary

Code

7ZY

One-letter code

X

Molecule name

1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-urea

Formula

C24 H20 N6 O2

Formal charge

0

Molecular weight

424.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O
Canonical SMILES CACTVS 3.385 Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O

IUPAC InChI

InChI=1S/C24H20N6O2/c31-23-20(22-12-17-14-25-10-9-21(17)29-22)15-27-30(23)19-8-4-5-16(11-19)13-26-24(32)28-18-6-2-1-3-7-18/h1-12,14-15,29,31H,13H2,(H2,26,28,32)

IUPAC InChI key

YWSHOZUTPIGEGZ-UHFFFAOYSA-N
7ZY

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned