Chemical Components in the PDB

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XQV : Summary

Code

XQV

One-letter code

X

Molecule name

N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(8-phenyl[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl}propanamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[(8-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]propanamide

Formula

C21 H19 N5 O

Formal charge

0

Molecular weight

357.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cccc(NC(CC)=O)c1)Nc3nn4cccc(c2ccccc2)c4n3
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)c1
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn3n2)c4ccccc4
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(Nc2nn3cccc(c4ccccc4)c3n2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)Nc1cccc(c1)Nc2nc3c(cccn3n2)c4ccccc4

IUPAC InChI

InChI=1S/C21H19N5O/c1-2-19(27)22-16-10-6-11-17(14-16)23-21-24-20-18(12-7-13-26(20)25-21)15-8-4-3-5-9-15/h3-14H,2H2,1H3,(H,22,27)(H,23,25)

IUPAC InChI key

LFWOSNJNBDQUPD-UHFFFAOYSA-N
XQV

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-06

Last modified at

2021-04-09

Status

Released

Obsoleted

Not Assigned