Chemical Components in the PDB

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ICK : Summary

Code

ICK

One-letter code

X

Molecule name

2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.7 2-chloranyl-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide

Formula

C18 H12 Cl N5 O

Formal charge

0

Molecular weight

349.774 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1nccc(c1)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
SMILES CACTVS 3.385 Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4)Cl
Canonical SMILES CACTVS 3.385 Clc1cc(ccn1)C(=O)Nc2ccn3nc(nc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4)Cl

IUPAC InChI

InChI=1S/C18H12ClN5O/c19-15-10-13(6-8-20-15)18(25)21-14-7-9-24-16(11-14)22-17(23-24)12-4-2-1-3-5-12/h1-11H,(H,21,25)

IUPAC InChI key

HQTXKSXQXTUSOK-UHFFFAOYSA-N
ICK

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned